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tetrahedral {
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tetrahedral {
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below 291,
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tetrahedral {
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tetrahedral {
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top 120,
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below 302,
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tetrahedral {
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tetrahedral {
center 131,
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bottom 139,
below 316,
parity clockwise,
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tetrahedral {
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parity counterclockwise,
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top 186,
bottom 195,
below 394,
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bottom 185,
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top 204,
bottom 193,
below 411,
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top 207,
bottom 202,
below 419,
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below 430,
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below 433,
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top 205,
bottom 218,
below 436,
parity clockwise,
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below 441,
parity clockwise,
type tetrahedral
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tetrahedral {
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top 222,
bottom 226,
below 446,
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tetrahedral {
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bottom 241,
below 457,
parity clockwise,
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top 231,
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below 463,
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top 242,
bottom 236,
below 467,
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tetrahedral {
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above 90,
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below 491,
parity counterclockwise,
type tetrahedral
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below 507,
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type tetrahedral
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bottom 272,
below 513,
parity clockwise,
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style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
63,
63,
105,
111,
112,
117,
119,
121,
121,
124,
124,
127,
129,
130,
131,
134,
135,
140,
142,
145,
152,
154,
159,
159,
160,
163,
164,
168,
169,
170,
171,
173,
178,
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181,
183,
184,
194,
198,
201,
201,
205,
206,
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210,
211,
214,
216,
219,
220,
223,
228,
230,
244,
248,
252,
255,
256,
264,
266,
266,
276,
277,
278,
279
},
aid2 {
126,
129,
109,
60,
59,
62,
61,
124,
126,
129,
130,
65,
134,
135,
64,
136,
136,
68,
67,
69,
70,
71,
163,
164,
74,
170,
171,
179,
75,
175,
175,
78,
76,
26,
77,
79,
80,
82,
81,
210,
211,
84,
83,
37,
219,
220,
86,
88,
224,
224,
85,
89,
87,
90,
93,
98,
100,
96,
101,
276,
277,
278,
279,
280,
280
}
}
}
}
}
},
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 { 934, 10, 1 }
},
{
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 65
},
{
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 61
},
{
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 136
},
{
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 '00000371F07FFE00700000000000000000000000000162C000003060
C180000000005801F400001E04100800000D3CE5DE06BFCEF3C9920CA80335F77C00828020B122
3009D9A1BE6C988A76FEE299B394700866F613D8D807BFDFE28EA0000000000200004000000000
040000000000000000'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-[[(1R)-2-[[(1S)-2-[[(1S)-2-[(2S)-2-[[(1R)-2-[[(1S)-
5-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[2-[[(1S)
-5-amino-1-[[(1R)-2-[[(1S)-1-[[2-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1R)-2-[[
(1S)-5-amino-1-[[(1R)-2-[[(1S)-2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-1-[(4
-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbam
oyl]pentyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]pentyl]carbamoyl]pen
tyl]amino]-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-2-oxo-1-(sulf
anylmethyl)ethyl]carbamoyl]pentyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-bu
tyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-o
xo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-meth
yl-2-oxo-ethyl]carbamoyl]pentyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl
]pyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-et
hyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2-[[
(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[
(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-p
entanoyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-carboxy-
propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methy
l-butanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]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-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[[(2R)-1-[[(2S)
-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S
)-6-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[
[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(4-
hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-1-ox
ohexan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1
-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-
3-mercapto-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-
carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-me
thyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]
-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-merc
apto-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-1-oxopropan-2-yl]amino
]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]
-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[
[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-1-o
xo-3-phenylpropyl]amino]-3-methyl-1-oxopentyl]amino]-3-carboxy-1-oxopropyl]ami
no]-3-methyl-1-oxobutyl]amino]-3-carboxy-1-oxopropyl]amino]-3-mercapto-1-oxopr
opyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1
-oxopropyl]amino]-1-oxohexyl]amino]-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-[[(2R)-1-[[(2S)-1-[[(2S
)-1-[(2S)-2-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(
2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)
-1-[[2-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-6-amino-1-[
[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3
-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-
1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amin
o]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]a
mino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]ami
no]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino
]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]
amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-
1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]
-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]
amino]-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,
3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[
[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hyd
roxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-carbox
ypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanyl
propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypro
panoyl]amino]hexanoyl]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-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(2S)-
6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)
-6-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[
(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(4-h
ydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo
hexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-
oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]
-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5
-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-m
ethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino
]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo
-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-(1
H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(
2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylprop
anoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutano
yl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutano
yl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-o
xopentanoic 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-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(2S)-
6-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S
)-6-azanyl-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-6-azanyl-1-[[(2S)-6-azanyl-1-[[(2R)-
1-[[(2S)-6-azanyl-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-methyl-1-ox
idanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-
oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-
1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino
]-1-oxidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-methylsulfa
nyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]a
mino]-1-oxidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-5-carbami
midamido-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)b
utan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-et
hyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-propan-
2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amin
o]-1-oxidanylidene-3-sulfanyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidany
lidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]
-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-[[(2S)-6-azanyl-2-[[(2S)-2-[[
(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[
(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl
-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-butanoyl
]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoyl]amino]
-3-oxidanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amin
o]hexanoyl]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-[[(1R)-2-[[(1S)-2-[[(1S)-2-[(2S)-2-[[(1R)-2-[[(1S)-
5-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[2-[[(1S)
-5-amino-1-[[(1R)-2-[[(1S)-1-[[2-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1R)-2-[[
(1S)-5-amino-1-[[(1R)-2-[[(1S)-2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-1-(4-
hydroxybenzyl)-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]pe
ntyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]pentyl]carbamoyl]pentyl]a
mino]-2-keto-ethyl]carbamoyl]-3-(methylthio)propyl]amino]-2-keto-1-(mercaptome
thyl)ethyl]carbamoyl]pentyl]amino]-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]a
mino]-1-(carboxymethyl)-2-keto-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-
ethyl]amino]-1-benzyl-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-
1-methyl-ethyl]carbamoyl]pentyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoy
l]pyrrolidino]-2-keto-1-methyl-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-eth
yl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2-[[
(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[
(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-p
entanoyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-carboxy-
propanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methy
l-butanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-5-keto-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/C177H281N47O50S7/c1-17-92(10)141(222-159(256)116(
71-99-42-22-19-23-43-99)207-169(266)136(184)96(14)226)173(270)210-120(76-135(2
38)239)160(257)219-138(89(4)5)171(268)209-119(75-134(236)237)157(254)216-127(8
7-280)167(264)223-142(97(15)227)174(271)220-139(90(6)7)172(269)211-121(81-225)
161(258)199-109(49-29-35-64-181)151(248)202-112(58-59-132(232)233)154(251)215-
125(85-278)166(263)206-117(73-101-77-188-104-45-25-24-44-103(101)104)155(252)1
94-95(13)175(272)224-68-39-53-128(224)168(265)217-126(86-279)164(261)200-108(4
8-28-34-63-180)148(245)193-93(11)143(240)192-94(12)144(241)204-114(70-98-40-20
-18-21-41-98)147(244)191-80-131(231)218-137(88(2)3)170(267)208-118(74-133(234)
235)156(253)197-105(52-38-67-187-177(185)186)145(242)189-78-129(229)196-107(47
-27-33-62-179)150(247)212-123(83-276)163(260)203-113(60-69-281-16)146(243)190-
79-130(230)195-106(46-26-32-61-178)149(246)198-110(50-30-36-65-182)152(249)213
-122(82-275)162(259)201-111(51-31-37-66-183)153(250)214-124(84-277)165(262)205
-115(72-100-54-56-102(228)57-55-100)158(255)221-140(91(8)9)176(273)274/h18-25,
40-45,54-57,77,88-97,105-128,136-142,188,225-228,275-280H,17,26-39,46-53,58-76
,78-87,178-184H2,1-16H3,(H,189,242)(H,190,243)(H,191,244)(H,192,240)(H,193,245
)(H,194,252)(H,195,230)(H,196,229)(H,197,253)(H,198,246)(H,199,258)(H,200,261)
(H,201,259)(H,202,248)(H,203,260)(H,204,241)(H,205,262)(H,206,263)(H,207,266)(
H,208,267)(H,209,268)(H,210,270)(H,211,269)(H,212,247)(H,213,249)(H,214,250)(H
,215,251)(H,216,254)(H,217,265)(H,218,231)(H,219,257)(H,220,271)(H,221,255)(H,
222,256)(H,223,264)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,273,274)(H4,
185,186,187)/t92-,93-,94-,95-,96+,97+,105-,106-,107-,108-,109-,110-,111-,112-,
113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128
-,136-,137-,138-,139-,140-,141-,142-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IYKSHBADGOZWIF-UTPLJIOFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -183, 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 "4089.8968962"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C177H281N47O50S7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "4092"
},
{
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)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O
)NC(CS)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C
(=O)NC(CS)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)N3CCCC3C(=O)NC(CS)C(=O)NC(
CCCCN)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC4=CC=CC=C4)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC
(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CCSC)C(=O)NCC
(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CC5=CC=
C(C=C5)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(C(C)O)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[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C
(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C
)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O
)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CS)C(=
O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N
CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N
[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)
N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](
CC5=CC=C(C=C5)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H]
([C@@H](C)O)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 { 16, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "4088.8935413"
}
},
count {
heavy-atom 281,
atom-chiral 37,
atom-chiral-def 37,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}