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}
},
stereo {
tetrahedral {
center 125,
above 66,
top 127,
bottom 131,
below 334,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 126,
above 65,
top 128,
bottom 135,
below 335,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 136,
above 68,
top 138,
bottom 134,
below 348,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 137,
above 67,
top 139,
bottom 142,
below 350,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 139,
above 137,
top 143,
bottom 141,
below 353,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 145,
above 70,
top 149,
bottom 144,
below 362,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 148,
above 69,
top 151,
bottom 152,
below 367,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 154,
above 72,
top 158,
bottom 153,
below 377,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 155,
above 71,
top 157,
bottom 160,
below 378,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 163,
above 73,
top 164,
bottom 165,
below 395,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 166,
above 74,
top 168,
bottom 170,
below 400,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 173,
above 75,
top 174,
bottom 175,
below 412,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 178,
above 76,
top 179,
bottom 180,
below 421,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 182,
above 77,
top 185,
bottom 186,
below 425,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 191,
above 78,
top 192,
bottom 195,
below 434,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 199,
above 81,
top 200,
bottom 202,
below 448,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 205,
above 82,
top 206,
bottom 207,
below 459,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 209,
above 83,
top 215,
bottom 218,
below 465,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 210,
above 212,
top 220,
bottom 216,
below 466,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 212,
above 84,
top 210,
bottom 217,
below 467,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 213,
above 214,
top 226,
bottom 222,
below 470,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 214,
above 85,
top 213,
bottom 232,
below 471,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 219,
above 86,
top 223,
bottom 230,
below 476,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 221,
above 88,
top 229,
bottom 224,
below 482,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 227,
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top 233,
bottom 246,
below 493,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 231,
above 91,
top 235,
bottom 243,
below 499,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 234,
above 90,
top 244,
bottom 241,
below 502,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 242,
above 94,
top 248,
bottom 249,
below 518,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 254,
above 92,
top 260,
bottom 264,
below 535,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 258,
above 97,
top 263,
bottom 261,
below 548,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 268,
above 98,
top 271,
bottom 273,
below 565,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 272,
above 100,
top 276,
bottom 270,
below 572,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 278,
above 102,
top 285,
bottom 282,
below 586,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 280,
above 104,
top 289,
bottom 279,
below 587,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 283,
above 103,
top 286,
bottom 292,
below 588,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 287,
above 105,
top 288,
bottom 300,
below 596,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 293,
above 109,
top 301,
bottom 299,
below 605,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 294,
above 113,
top 305,
bottom 296,
below 606,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 297,
above 111,
top 307,
bottom 306,
below 613,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 298,
above 108,
top 311,
bottom 309,
below 614,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 308,
above 112,
top 320,
bottom 317,
below 634,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 312,
above 115,
top 319,
bottom 321,
below 644,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 313,
above 117,
top 326,
bottom 315,
below 645,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 316,
above 116,
top 322,
bottom 323,
below 648,
parity clockwise,
type tetrahedral
}
},
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},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic
},
aid1 {
79,
79,
80,
80,
118,
118,
119,
119,
125,
126,
136,
137,
139,
145,
148,
154,
155,
163,
166,
173,
178,
181,
181,
182,
183,
184,
187,
188,
190,
191,
199,
205,
209,
210,
212,
213,
214,
219,
221,
227,
231,
234,
242,
254,
258,
268,
272,
278,
280,
283,
287,
293,
294,
297,
298,
308,
312,
313,
316,
318
},
aid2 {
190,
196,
193,
196,
318,
331,
327,
331,
131,
135,
68,
67,
143,
70,
69,
72,
71,
73,
74,
75,
76,
183,
184,
77,
187,
188,
189,
189,
193,
78,
81,
82,
83,
220,
84,
226,
85,
86,
88,
89,
91,
90,
94,
92,
97,
98,
100,
102,
104,
103,
105,
109,
113,
111,
108,
112,
115,
117,
116,
327
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 117, 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 "2021.05.07"
},
value ival 71
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 66
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 166
},
{
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 "2021.05.07"
},
value binary '00000371F07FFE00600000000000000000000000000162C58B003000
0000000000000001F000001E04100800000D28E5DE06BF9897C99208A80335F77C0002802DB112
B009D981B870888A783EE0D9319460002EB602D8C827BF9F828E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S)-5-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-4-amino-1
-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-
5-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S,2S)-1-[[(1S,2S)-1-carbamoyl-2-methy
l-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-3-met
hylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]carbamoyl]-4-gua
nidino-butyl]carbamoyl]-3-oxo-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amin
o]-1-(1H-imidazol-4-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoy
l]-4-oxo-butyl]carbamoyl]-4-oxo-butyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3
-methyl-butyl]carbamoyl]-4-oxo-butyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S
)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)
-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-carboxy-butano
yl]amino]-4-carboxy-butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]ami
no]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]am
ino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]am
ino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methyl-p
entanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-4-carbo
xy-butanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-carbox
y-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-5-guanidino
-pentanoyl]amino]propanoyl]amino]-5-oxo-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1
-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-
6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-amino-3-methyl-1-
oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-
yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amin
o]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxob
utan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxop
ropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-diox
opentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1
,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2
S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[
[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2
S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-4-carboxy-1-oxobutyl]amino]-4
-carboxy-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amin
o]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopent
yl]amino]-3-carboxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-
oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropyl]a
mino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-5-carbamimidamid
o-1-oxopentyl]amino]-4-carboxy-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-4-
methyl-1-oxopentyl]amino]-4-carboxy-1-oxobutyl]amino]-4-(methylthio)-1-oxobuty
l]amino]-1-oxopropyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1-oxopropyl]a
mino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2
S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[
(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S
)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3
S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3
-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methylsulfa
nyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]am
ino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hy
droxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]ami
no]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]a
mino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan
-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2
-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S<
/I>,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2
-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-ca
rboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpen
tanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxyprop
anoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoy
l]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-
4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]a
mino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino
]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]a
mino]propanoyl]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1
-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-
6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-amino-3-methyl-1-
oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-
yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]am
ino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-diox
obutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-ox
opropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-di
oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]
-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2
-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2
S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carbo
xybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentan
oyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropano
yl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]a
mino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpe
ntanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-me
thylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methyl
sulfanylbutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propa
noyl]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S)-5-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl
-1-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(
2S)-6-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-azanyl-3-met
hyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]am
ino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methylsulfanyl-1-ox
idanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-ox
idanylidene-hexan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]am
ino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan
-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidany
lidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1,5-bis(oxi
danylidene)pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-ox
idanylidene-pentan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-[[(2
S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[
[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-pro
panoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidany
lidene-pentanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-3-meth
yl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-ox
idanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-buta
noyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-m
ethyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-carbamimidamido-pentanoyl]a
mino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]-4-m
ethyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-methylsul
fanyl-butanoyl]amino]propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]propan
oyl]amino]-5-oxidanylidene-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S)-5-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-4-amino-1
-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-
5-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S,2S)-1-[[(1S,2S)-1-carbamoyl-2-methy
l-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-3-(me
thylthio)propyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]carbamoyl]-4-guanid
ino-butyl]carbamoyl]-3-keto-propyl]amino]-2-keto-1-methylol-ethyl]amino]-1-(1H
-imidazol-4-ylmethyl)-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-4-k
eto-butyl]carbamoyl]-4-keto-butyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-3-me
thyl-butyl]carbamoyl]-4-keto-butyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2
S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1
-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-carboxy-butanoyl
]amino]-4-carboxy-butanoyl]prolyl]prolyl]amino]-3-methyl-pentanoyl]amino]-3-hy
droxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-carboxy-propanoyl]amino]-4-
methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(
1H-imidazol-4-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl
]amino]-5-guanidino-pentanoyl]amino]-4-carboxy-butanoyl]amino]-3-methyl-butano
yl]amino]-4-methyl-pentanoyl]amino]-4-carboxy-butanoyl]amino]-4-(methylthio)bu
tanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-5-k
eto-valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C209H346N60O62S2/c1-31-108(22)163(166(216)291)265
-204(329)165(110(24)33-3)266-185(310)130(59-68-158(285)286)244-183(308)132(71-
79-333-30)247-188(313)135(81-100(6)7)251-177(302)119(46-37-38-72-210)238-175(3
00)121(48-40-74-226-208(219)220)240-195(320)144(90-153(215)276)257-198(323)146
(95-271)261-194(319)142(88-116-92-223-97-228-116)249-170(295)114(28)231-173(29
8)123(52-61-150(212)273)241-178(303)124(53-62-151(213)274)235-169(294)113(27)2
33-186(311)134(80-99(4)5)250-182(307)125(54-63-152(214)275)242-179(304)126(55-
64-154(277)278)236-168(293)112(26)230-172(297)120(47-39-73-225-207(217)218)234
-167(292)111(25)232-174(299)131(70-78-332-29)246-180(305)128(57-66-156(281)282
)245-189(314)139(85-104(14)15)259-201(326)161(106(18)19)263-184(309)129(58-67-
157(283)284)243-176(301)122(49-41-75-227-209(221)222)239-187(312)136(82-101(8)
9)252-190(315)137(83-102(10)11)253-193(318)143(89-117-93-224-98-229-117)256-19
2(317)141(87-115-44-35-34-36-45-115)260-202(327)162(107(20)21)264-197(322)140(
86-105(16)17)254-196(321)145(91-160(289)290)258-191(316)138(84-103(12)13)255-1
99(324)147(96-272)262-203(328)164(109(23)32-2)267-200(325)148-50-42-76-268(148
)206(331)149-51-43-77-269(149)205(330)133(60-69-159(287)288)248-181(306)127(56
-65-155(279)280)237-171(296)118(211)94-270/h34-36,44-45,92-93,97-114,118-149,1
61-165,270-272H,31-33,37-43,46-91,94-96,210-211H2,1-30H3,(H2,212,273)(H2,213,2
74)(H2,214,275)(H2,215,276)(H2,216,291)(H,223,228)(H,224,229)(H,230,297)(H,231
,298)(H,232,299)(H,233,311)(H,234,292)(H,235,294)(H,236,293)(H,237,296)(H,238,
300)(H,239,312)(H,240,320)(H,241,303)(H,242,304)(H,243,301)(H,244,308)(H,245,3
14)(H,246,305)(H,247,313)(H,248,306)(H,249,295)(H,250,307)(H,251,302)(H,252,31
5)(H,253,318)(H,254,321)(H,255,324)(H,256,317)(H,257,323)(H,258,316)(H,259,326
)(H,260,327)(H,261,319)(H,262,328)(H,263,309)(H,264,322)(H,265,329)(H,266,310)
(H,267,325)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(
H,289,290)(H4,217,218,225)(H4,219,220,226)(H4,221,222,227)/t108-,109-,110-,111
-,112-,113-,114-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,1
30-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-
,146-,147-,148-,149-,161-,162-,163-,164-,165-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KLVRDXBAMSPYKH-RKYZNNDCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -127, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "4754.5274597"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C209H346N60O62S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "4755"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C(C(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CCS
C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)N)NC(=O)C(CO)N
C(=O)C(CC1=CNC=N1)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)
C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)
C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)
O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(
CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O
)C(CO)NC(=O)C(C(C)CC)NC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O
)NC(=O)C(CO)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H
](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C
CCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H
](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C
)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)
N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O
)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC
(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C
(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)
NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCC(=O)O
)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 203, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "4752.5207500"
}
},
count {
heavy-atom 333,
atom-chiral 44,
atom-chiral-def 44,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}