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top 121,
bottom 132,
below 321,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 119,
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top 122,
bottom 130,
below 322,
parity clockwise,
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},
tetrahedral {
center 120,
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top 125,
bottom 141,
below 323,
parity clockwise,
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},
tetrahedral {
center 123,
above 59,
top 128,
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below 327,
parity clockwise,
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},
tetrahedral {
center 124,
above 61,
top 127,
bottom 138,
below 328,
parity clockwise,
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tetrahedral {
center 126,
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below 331,
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},
tetrahedral {
center 133,
above 60,
top 152,
bottom 153,
below 342,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 134,
above 63,
top 150,
bottom 149,
below 343,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 137,
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top 140,
bottom 164,
below 346,
parity clockwise,
type tetrahedral
},
tetrahedral {
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top 144,
bottom 154,
below 347,
parity clockwise,
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tetrahedral {
center 159,
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top 180,
bottom 168,
below 385,
parity counterclockwise,
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tetrahedral {
center 161,
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top 176,
bottom 184,
below 389,
parity clockwise,
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},
tetrahedral {
center 162,
above 67,
top 166,
bottom 197,
below 390,
parity clockwise,
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},
tetrahedral {
center 163,
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top 167,
bottom 185,
below 391,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 174,
above 71,
top 212,
bottom 171,
below 404,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 175,
above 65,
top 198,
bottom 203,
below 405,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 181,
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top 187,
bottom 194,
below 419,
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type tetrahedral
},
tetrahedral {
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top 186,
bottom 201,
below 420,
parity clockwise,
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},
tetrahedral {
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top 229,
bottom 218,
below 428,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 190,
above 77,
top 199,
bottom 211,
below 432,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 191,
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top 210,
bottom 216,
below 433,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 192,
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top 214,
bottom 207,
below 434,
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},
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top 237,
bottom 215,
below 450,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 213,
above 219,
top 247,
bottom 232,
below 470,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 217,
above 78,
top 228,
bottom 256,
below 475,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 219,
above 86,
top 213,
bottom 241,
below 476,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 227,
above 84,
top 236,
bottom 233,
below 488,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 239,
above 90,
top 253,
bottom 255,
below 518,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 250,
above 87,
top 257,
bottom 263,
below 532,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 265,
above 92,
top 273,
bottom 278,
below 555,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 271,
above 99,
top 282,
bottom 272,
below 568,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 273,
above 37,
top 265,
bottom 288,
below 569,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 279,
above 101,
top 293,
bottom 294,
below 580,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 280,
above 106,
top 291,
bottom 289,
below 581,
parity counterclockwise,
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},
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center 292,
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bottom 297,
below 605,
parity counterclockwise,
type tetrahedral
},
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top 304,
bottom 298,
below 615,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 309,
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top 314,
bottom 308,
below 630,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 316,
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top 317,
bottom 315,
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type tetrahedral
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annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic
},
aid1 {
116,
116,
117,
117,
118,
119,
120,
123,
124,
126,
133,
134,
137,
139,
159,
161,
162,
163,
174,
175,
181,
182,
183,
183,
188,
190,
191,
192,
202,
206,
206,
213,
217,
219,
220,
221,
227,
239,
242,
243,
245,
246,
250,
259,
259,
261,
262,
265,
270,
270,
271,
273,
275,
276,
279,
280,
284,
285,
286,
287,
292,
295,
296,
299,
301,
301,
306,
307,
309,
311,
312,
316,
318
},
aid2 {
318,
320,
319,
320,
55,
57,
56,
59,
61,
58,
60,
63,
62,
64,
66,
69,
67,
70,
71,
65,
75,
72,
220,
221,
68,
77,
73,
76,
79,
242,
243,
247,
78,
86,
245,
246,
84,
90,
261,
262,
254,
254,
87,
275,
276,
267,
267,
92,
284,
285,
99,
37,
286,
287,
101,
106,
295,
296,
290,
290,
107,
300,
300,
111,
306,
307,
311,
312,
114,
313,
313,
115,
319
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 106, 10, 2 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 67
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 72
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 163
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07FFE004000000000000000000000000001600000003060
C183000000000001D400001E04100800000D3CE5DE06BF9E96C99208A80335F77C0002802DB132
B009D981BE78888A7E3EE2D9339470002EF613D8D827BFCBA08E20000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S)-4-[[2-[[(1S,2S)-1-[[(1S)-2-[[(1S,2R)-1-[[(1S)-2-[[(1S
)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-4-ami
no-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-2-[[(
1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)
-2-[[(1S)-5-amino-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)
-3-amino-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-3-oxo-propyl]carbamoyl
]pentyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-o
xo-butyl]carbamoyl]pentyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carba
moyl]-4-guanidino-butyl]carbamoyl]pentyl]amino]-2-oxo-ethyl]carbamoyl]-3-methy
l-butyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl
-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-ox
o-ethyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]-2-methyl-propyl]amino]-1-
methyl-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-4-oxo-butyl]c
arbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]amino]-1-[(4-hydroxyphenyl)methyl
]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethy
l]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-ox
o-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino
]-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]amino]-3-[
[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoy
l]amino]-4-oxo-butanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S)-4-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S
)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-ami
no-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(
2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)
-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)
-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino
]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-o
xopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-h
ydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino
]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-
methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-
4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1
-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1
-oxopropan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2
-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-
(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]a
mino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]a
mino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hy
droxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxope
ntan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-
yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-oxobutanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S)-4-[[2-[[(2S,3S)-1-[[(2S)-
1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[
(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-
amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-
1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S
)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2
S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[
(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dio
xobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-c
arbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-
2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-ox
opentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopen
tan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxop
ropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopr
opan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxob
utan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amin
o]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxop
entan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamid
o-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl
)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopro
pan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]ami
no]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2<
I>S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoy
l]amino]-4-oxobutanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S)-4-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S
)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-ami
no-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(
2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)
-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)
-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino
]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-o
xopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-h
ydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino
]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-
methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-
4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1
-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1
-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan
-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-
3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl
]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl
]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-
hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxo
pentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-
5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S)-4-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S
)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-5-az
anyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-6-azanyl-1-[[(2S)-1
-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-azanyl-1-[[(2S)-1-[
[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl-
1-[[(2S)-4-azanyl-1-[[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-1
,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-met
hyl-1-oxidanylidene-butan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan
-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-hexan-2-
yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-5-carbamimida
mido-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-2-ox
idanylidene-ethyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-
1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidany
lidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hyd
roxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amin
o]-1-oxidanylidene-hexan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino
]-1-oxidanylidene-propan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-
yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]
amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl
)-1-oxidanylidene-propan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-
2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-
1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amin
o]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-oxidanyl-1-oxidanylide
ne-butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-methyl-1-ox
idanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-[[(2S)-2-[[(2S)-
2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-ox
idanylidene-butanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S)-4-[[2-[[(1S,2S)-1-[[(1S)-2-[[(1S,2R)-1-[[(1S)-2-[[(1S
)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-4-ami
no-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-2-[[(
1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)
-2-[[(1S)-5-amino-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)
-3-amino-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-3-keto-propyl]carbamoy
l]pentyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-
keto-butyl]carbamoyl]pentyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]
-4-guanidino-butyl]carbamoyl]pentyl]amino]-2-keto-ethyl]carbamoyl]-3-methyl-bu
tyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-1-me
thyl-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]c
arbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-me
thyl-ethyl]carbamoyl]-3-(methylthio)propyl]carbamoyl]-4-keto-butyl]carbamoyl]p
entyl]carbamoyl]-4-guanidino-butyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]car
bamoyl]-4-guanidino-butyl]amino]-2-keto-1-methylol-ethyl]amino]-1-(4-hydroxybe
nzyl)-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]amino]-1-(carboxymethyl)-2-k
eto-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-benzyl-2-keto-ethyl]carbamoyl]-
2-methyl-butyl]amino]-2-keto-ethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imid
azol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butyric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C203H331N63O53S/c1-18-109(12)162(262-156(279)99-2
30-170(290)147(95-157(280)281)255-193(313)149(100-267)259-168(288)124(211)93-1
19-97-224-103-231-119)198(318)257-145(88-114-40-20-19-21-41-114)191(311)266-16
3(113(16)270)199(319)258-148(96-158(282)283)190(310)261-151(102-269)194(314)25
3-144(92-118-59-67-123(274)68-60-118)188(308)260-150(101-268)192(312)243-134(5
1-38-83-227-202(220)221)180(300)251-142(90-116-55-63-121(272)64-56-116)186(306
)242-132(49-36-81-225-200(216)217)176(296)237-127(44-24-31-76-206)173(293)245-
137(70-72-153(213)276)182(302)246-138(73-85-320-17)171(291)233-112(15)167(287)
263-159(106(6)7)195(315)247-130(47-27-34-79-209)175(295)238-129(46-26-33-78-20
8)177(297)252-143(91-117-57-65-122(273)66-58-117)187(307)249-140(87-105(4)5)18
4(304)234-110(13)165(285)232-111(14)166(286)264-160(107(8)9)197(317)256-139(86
-104(2)3)169(289)229-98-155(278)235-126(43-23-30-75-205)172(292)239-133(50-37-
82-226-201(218)219)179(299)250-141(89-115-53-61-120(271)62-54-115)185(305)241-
128(45-25-32-77-207)174(294)244-136(69-71-152(212)275)181(301)240-135(52-39-84
-228-203(222)223)183(303)265-161(108(10)11)196(316)248-131(48-28-35-80-210)178
(298)254-146(94-154(214)277)189(309)236-125(164(215)284)42-22-29-74-204/h19-21
,40-41,53-68,97,103-113,124-151,159-163,267-274H,18,22-39,42-52,69-96,98-102,2
04-211H2,1-17H3,(H2,212,275)(H2,213,276)(H2,214,277)(H2,215,284)(H,224,231)(H,
229,289)(H,230,290)(H,232,285)(H,233,291)(H,234,304)(H,235,278)(H,236,309)(H,2
37,296)(H,238,295)(H,239,292)(H,240,301)(H,241,305)(H,242,306)(H,243,312)(H,24
4,294)(H,245,293)(H,246,302)(H,247,315)(H,248,316)(H,249,307)(H,250,299)(H,251
,300)(H,252,297)(H,253,314)(H,254,298)(H,255,313)(H,256,317)(H,257,318)(H,258,
319)(H,259,288)(H,260,308)(H,261,310)(H,262,279)(H,263,287)(H,264,286)(H,265,3
03)(H,266,311)(H,280,281)(H,282,283)(H4,216,217,225)(H4,218,219,226)(H4,220,22
1,227)(H4,222,223,228)/t109-,110-,111-,112-,113+,124-,125-,126-,127-,128-,129-
,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,14
5-,146-,147-,148-,149-,150-,151-,159-,160-,161-,162-,163-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UFTCZKMBJOPXDM-XXFCQBPRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -166, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "4533.4930035"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C203H331N63O53S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "4534"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O
)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=
CC=C(C=C3)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCSC)C(=
O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)
NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCC
N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(
=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=
O)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC6=CN=CN6)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C
@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=
O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H]
(CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[
C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](
CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]
(C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C
(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@
@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O
)N[C@@H](CCCCN)C(=O)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC
6=CN=CN6)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 2, 10, 3 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "4531.4862938"
}
},
count {
heavy-atom 320,
atom-chiral 38,
atom-chiral-def 38,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}