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}
},
stereo {
tetrahedral {
center 137,
above 77,
top 138,
bottom 146,
below 325,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 141,
above 78,
top 142,
bottom 148,
below 332,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 147,
above 81,
top 152,
bottom 145,
below 339,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 150,
above 82,
top 154,
bottom 149,
below 340,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 151,
above 79,
top 157,
bottom 158,
below 342,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 153,
above 80,
top 160,
bottom 161,
below 347,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 155,
above 83,
top 159,
bottom 156,
below 350,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 164,
above 86,
top 174,
bottom 163,
below 362,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 166,
above 84,
top 175,
bottom 177,
below 364,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 167,
above 85,
top 173,
bottom 178,
below 365,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 172,
above 89,
top 176,
bottom 170,
below 373,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 179,
above 91,
top 173,
bottom 189,
below 383,
parity any,
type tetrahedral
},
tetrahedral {
center 181,
above 88,
top 184,
bottom 192,
below 388,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 183,
above 92,
top 190,
bottom 182,
below 391,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 187,
above 90,
top 194,
bottom 198,
below 398,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 202,
above 99,
top 205,
bottom 201,
below 421,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 203,
above 95,
top 209,
bottom 210,
below 422,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 208,
above 96,
top 214,
bottom 215,
below 430,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 219,
above 103,
top 224,
bottom 218,
below 444,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 220,
above 101,
top 226,
bottom 227,
below 445,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 222,
above 102,
top 225,
bottom 228,
below 449,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 231,
above 107,
top 235,
bottom 229,
below 463,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 234,
above 105,
top 240,
bottom 241,
below 466,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 235,
above 44,
top 231,
bottom 242,
below 467,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 236,
above 108,
top 243,
bottom 233,
below 468,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 237,
above 106,
top 244,
bottom 246,
below 469,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 248,
above 109,
top 253,
bottom 256,
below 488,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 250,
above 114,
top 255,
bottom 247,
below 489,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 251,
above 113,
top 254,
bottom 249,
below 492,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 252,
above 111,
top 258,
bottom 262,
below 495,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 260,
above 117,
top 267,
bottom 257,
below 511,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 263,
above 115,
top 266,
bottom 273,
below 515,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 265,
above 118,
top 269,
bottom 264,
below 516,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 271,
above 116,
top 280,
bottom 281,
below 526,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 275,
above 122,
top 279,
bottom 276,
below 527,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 289,
above 125,
top 291,
bottom 299,
below 551,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 306,
above 129,
top 311,
bottom 312,
below 573,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 310,
above 133,
top 313,
bottom 309,
below 577,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 316,
above 134,
top 317,
bottom 315,
below 588,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 320,
above 135,
top 322,
bottom 319,
below 597,
parity counterclockwise,
type tetrahedral
}
},
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type {
twod,
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units-unknown
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},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wavy,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
124,
124,
127,
127,
137,
141,
147,
150,
151,
153,
155,
164,
166,
167,
172,
179,
181,
183,
187,
199,
199,
202,
203,
206,
207,
208,
212,
213,
219,
220,
222,
231,
234,
235,
236,
237,
248,
250,
251,
252,
260,
263,
265,
271,
274,
274,
275,
278,
278,
285,
287,
287,
289,
290,
292,
292,
294,
296,
298,
301,
304,
305,
306,
310,
316,
320
},
aid2 {
282,
285,
295,
296,
146,
148,
81,
82,
79,
80,
83,
86,
84,
85,
89,
173,
88,
92,
90,
206,
207,
99,
95,
212,
213,
96,
217,
217,
103,
101,
102,
107,
105,
44,
108,
106,
109,
114,
113,
111,
117,
115,
118,
116,
278,
282,
122,
285,
290,
294,
292,
295,
125,
298,
296,
301,
300,
304,
300,
305,
308,
308,
129,
133,
134,
135
}
}
}
}
}
},
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 { 118, 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 82
},
{
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 75
},
{
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 154
},
{
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 '00000371F07FFE00780000000000000000000000000162C58B103060
C000000000005801FE00001E04100800000D3CE5DE06BFCEF3C99604A80335F77C00828021B122
2009D9A1BE6C988A76FEC2D9B397700866F613D8D807FFDFE28EA0000000000200004000000000
040000000000000000'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 "(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2
-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2
-[[(2R)-2-[[(2S)-2-[[(2S)-5-[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2
-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-
1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2
-[[2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-carboxy-butanoyl]amino]-5-oxo-
pentanoyl]amino]-3-sulfanyl-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoy
l]amino]-5-oxo-pentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]hexan
oyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carbon
yl]amino]-4-oxo-butanoyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino
]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]
amino]-5-oxo-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3
-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]acetyl]oxy-2-[[(2S
)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]a
mino]-3-carboxy-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(4-hydroxyphenyl)pro
panoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-ca
rbonyl]amino]-3-carboxy-propanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-
4-oxo-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-hyd
roxy-propanoyl]amino]-4-oxo-butanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoy
l]amino]butanedioic 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 "(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2
-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-
2-[[(2R)-2-[[(2S)-2-[[(2S)-5-[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-
2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[[(2S
)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)
-2-[[2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-carboxy-1-oxobutyl]amino]-1,
5-dioxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxoethyl]amino]-5-carbami
midamido-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-1-oxopropyl]amino]-1-oxoeth
yl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-3-me
rcapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,4-dioxobutyl]amino]-1,4
-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-3
-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,5-dioxopentyl]amin
o]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-
oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxoethoxy]-2-[[(2S)-2-[[(2S,3
R)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3
-carboxy-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopr
opyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidiny
l]-oxomethyl]amino]-3-carboxy-1-oxopropyl]amino]-3-(4H-imidazol-4-yl)-1-oxopro
pyl]amino]-1,4-dioxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-1,5-dioxopentyl
]amino]-3-hydroxy-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-mercapto-1-oxopro
pyl]amino]-1-oxohexyl]amino]butanedioic 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 "(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2
S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S<
/I>)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-[2-[[(2R)-2-[[(2
S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S
)-4-amino-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-ami
no-2-[[2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2<
I>R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]ami
no]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-carbamimid
amidopentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl
]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidin
e-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoy
l]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropan
oyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acety
l]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]ac
etyl]oxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-h
ydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-ox
opentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amin
o]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-
3-(4H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpro
panoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]am
ino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]butanedioic 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 "(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2
-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2
-[[(2R)-2-[[(2S)-2-[[(2S)-5-[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2
-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-
1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2
-[[2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-5-oxope
ntanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentan
oyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]hexa
noyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbony
l]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-
sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-
5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-ind
ol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxy-2-[[(2S)-2-[[(2S
,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-car
boxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]
-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3
-carboxypropanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]am
ino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino
]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]butanedioic
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 "(2S)-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-4-azanyl-2-[[(2S)
-2-[[(2S)-5-azanyl-2-[[(2R)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2
S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-[2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-5-azan
yl-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-4-azanyl-2-[
[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[2-[[(2S)-2-[[(2S)-5-azanyl-2-[[
(2S)-2-[2-[[(2R)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-5-oxidanyl-5-oxidanyliden
e-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino
]ethanoylamino]-5-carbamimidamido-pentanoyl]amino]-5-oxidanylidene-pentanoyl]a
mino]propanoyl]amino]ethanoylamino]ethanoylamino]hexanoyl]amino]-4-methyl-pent
anoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylide
ne-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-3
-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-propanoyl]am
ino]-5-oxidanylidene-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoy
lamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]ethanoylo
xy]-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-oxida
nyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene
-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]ami
no]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanyl-4-oxidanyli
dene-butanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-4-oxidanylidene-buta
noyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxi
danyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoyl]am
ino]hexanoyl]amino]butanedioic 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 "(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2
-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2
-[[(2R)-2-[[(2S)-2-[[(2S)-5-[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2
-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-
1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2
-[[2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-carboxy-butanoyl]amino]-5-keto
-pentanoyl]amino]-3-mercapto-propanoyl]amino]acetyl]amino]-5-guanidino-pentano
yl]amino]-5-keto-pentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]hex
anoyl]amino]-4-methyl-pentanoyl]amino]-3-mercapto-propanoyl]prolyl]amino]-4-ke
to-butanoyl]amino]-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-mercapto
-propanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-ket
o-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-
3-yl)propanoyl]amino]-3-mercapto-propanoyl]amino]acetyl]oxy-2-[[(2S)-2-[[(2S,3
R)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-car
boxy-propanoyl]amino]-5-keto-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]ami
no]-3-mercapto-propanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-3-carboxy-pr
opanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-4-keto-butanoyl]amino]-3-m
ercapto-propanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-
keto-butanoyl]amino]-3-mercapto-propanoyl]amino]hexanoyl]amino]succinic 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/C188H282N60O68S8/c1-82(2)48-105(224-169(296)111(5
4-135(197)259)229-170(297)114(57-138(200)262)231-182(309)130-26-17-47-248(130)
186(313)128(80-324)245-165(292)106(49-83(3)4)223-158(285)97(22-11-13-43-189)21
4-140(264)65-207-139(263)64-208-150(277)84(5)213-156(283)100(32-37-131(193)255
)219-157(284)98(24-15-45-204-188(201)202)215-141(265)66-210-154(281)121(73-317
)238-163(290)101(33-38-132(194)256)217-151(278)93(191)31-41-143(267)268)164(29
1)240-127(79-323)181(308)244-125(77-321)179(306)236-118(70-250)175(302)221-102
(34-39-133(195)257)160(287)226-108(51-87-61-205-95-20-9-7-18-91(87)95)153(280)
209-67-142(266)216-109(52-88-62-206-96-21-10-8-19-92(88)96)167(294)239-122(74-
318)155(282)211-68-148(276)316-147(275)42-36-104(220-173(300)116(59-145(271)27
2)233-184(311)149(85(6)253)246-152(279)94(192)69-249)161(288)225-107(50-86-27-
29-90(254)30-28-86)166(293)241-126(78-322)180(307)237-120(72-252)185(312)247-4
6-16-25-129(247)183(310)232-115(58-144(269)270)174(301)227-110(53-89-63-203-81
-212-89)168(295)228-112(55-136(198)260)171(298)243-124(76-320)178(305)222-103(
35-40-134(196)258)162(289)235-119(71-251)176(303)230-113(56-137(199)261)172(29
9)242-123(75-319)177(304)218-99(23-12-14-44-190)159(286)234-117(187(314)315)60
-146(273)274/h7-10,18-21,27-30,61-63,81-85,89,93-94,97-130,149,205-206,249-254
,317-324H,11-17,22-26,31-60,64-80,189-192H2,1-6H3,(H2,193,255)(H2,194,256)(H2,
195,257)(H2,196,258)(H2,197,259)(H2,198,260)(H2,199,261)(H2,200,262)(H,207,263
)(H,208,277)(H,209,280)(H,210,281)(H,211,282)(H,213,283)(H,214,264)(H,215,265)
(H,216,266)(H,217,278)(H,218,304)(H,219,284)(H,220,300)(H,221,302)(H,222,305)(
H,223,285)(H,224,296)(H,225,288)(H,226,287)(H,227,301)(H,228,295)(H,229,297)(H
,230,303)(H,231,309)(H,232,310)(H,233,311)(H,234,286)(H,235,289)(H,236,306)(H,
237,307)(H,238,290)(H,239,294)(H,240,291)(H,241,293)(H,242,299)(H,243,298)(H,2
44,308)(H,245,292)(H,246,279)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,31
4,315)(H4,201,202,204)/t84-,85+,89?,93-,94-,97-,98-,99-,100-,101-,102-,103-,10
4-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,
120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,149-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WKMZPSWMEXVKKG-XITFREQTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -365, 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 "4725.8285724"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C188H282N60O68S8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "4727"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CC(C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(CC(
=O)N)C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(
CC2=CNC3=CC=CC=C32)C(=O)NCC(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CS)C(=O)NCC(=O)OC
(=O)CCC(C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NC(CS)C(=O)NC(CO)C(=O)N7CCCC7C(=O)NC(CC(=
O)O)C(=O)NC(CC8C=NC=N8)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)NC(CCC(=O)N)C(=O)NC(CO)
C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CC(=O)
O)NC(=O)C(C(C)O)NC(=O)C(CO)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(CCC
(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CS)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)OC(
=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)[C@H](CC3=CNC4=
CC=CC=C43)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC
(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]5CCCN5C(=
O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC
(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC
C(=O)N)NC(=O)[C@H](CCC(=O)O)N)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N[C@@H](CS)C(=
O)N[C@@H](CO)C(=O)N7CCC[C@H]7C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC8C=NC=N8)C(=O
)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[
C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O)N
C(=O)[C@H](CO)N)O"
},
{
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 { 21, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "4723.8218627"
}
},
count {
heavy-atom 324,
atom-chiral 40,
atom-chiral-def 39,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}