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}
},
stereo {
tetrahedral {
center 125,
above 65,
top 126,
bottom 132,
below 336,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 127,
above 64,
top 130,
bottom 136,
below 339,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 135,
above 67,
top 137,
bottom 134,
below 350,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 139,
above 66,
top 140,
bottom 144,
below 356,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 146,
above 69,
top 149,
bottom 143,
below 367,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 148,
above 68,
top 150,
bottom 152,
below 371,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 153,
above 72,
top 155,
bottom 151,
below 379,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 157,
above 71,
top 159,
bottom 161,
below 385,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 165,
above 77,
top 167,
bottom 162,
below 397,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 168,
above 75,
top 170,
bottom 173,
below 406,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 174,
above 81,
top 179,
bottom 171,
below 411,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 178,
above 79,
top 182,
bottom 185,
below 415,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 184,
above 84,
top 186,
bottom 192,
below 429,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 191,
above 87,
top 196,
bottom 188,
below 441,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 193,
above 86,
top 198,
bottom 202,
below 443,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 197,
above 90,
top 206,
bottom 195,
below 448,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 199,
above 88,
top 205,
bottom 207,
below 453,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 203,
above 91,
top 210,
bottom 204,
below 457,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 205,
above 20,
top 199,
bottom 212,
below 458,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 213,
above 92,
top 217,
bottom 221,
below 477,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 214,
above 93,
top 218,
bottom 211,
below 478,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 222,
above 97,
top 225,
bottom 223,
below 486,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 233,
above 98,
top 237,
bottom 232,
below 510,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 237,
above 32,
top 233,
bottom 238,
below 514,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 240,
above 99,
top 241,
bottom 239,
below 519,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 244,
above 100,
top 245,
bottom 243,
below 524,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 256,
above 102,
top 257,
bottom 255,
below 541,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 260,
above 103,
top 261,
bottom 259,
below 547,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 265,
above 104,
top 276,
bottom 264,
below 553,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 266,
above 267,
top 280,
bottom 271,
below 554,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 267,
above 105,
top 266,
bottom 281,
below 555,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 269,
above 106,
top 270,
bottom 278,
below 558,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 272,
above 110,
top 274,
bottom 283,
below 563,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 273,
above 107,
top 277,
bottom 286,
below 564,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 282,
above 109,
top 290,
bottom 301,
below 577,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 284,
above 113,
top 298,
bottom 289,
below 583,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 287,
above 112,
top 306,
bottom 288,
below 587,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 297,
above 111,
top 313,
bottom 303,
below 609,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 298,
above 47,
top 284,
bottom 316,
below 610,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 300,
above 115,
top 311,
bottom 307,
below 612,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 304,
above 119,
top 315,
bottom 302,
below 615,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 308,
above 116,
top 319,
bottom 318,
below 621,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 309,
above 118,
top 312,
bottom 320,
below 622,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 317,
above 114,
top 326,
bottom 327,
below 638,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 319,
above 54,
top 308,
bottom 328,
below 639,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 329,
above 122,
top 334,
bottom 333,
below 664,
parity counterclockwise,
type tetrahedral
}
},
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{
type {
twod,
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units-unknown
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},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
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aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
125,
127,
135,
139,
146,
148,
153,
157,
165,
168,
169,
169,
174,
175,
176,
178,
180,
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191,
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213,
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272,
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282,
284,
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297,
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304,
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317,
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329
},
aid2 {
132,
136,
67,
66,
69,
68,
72,
71,
77,
75,
175,
176,
81,
180,
181,
79,
183,
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192,
87,
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88,
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20,
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228,
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32,
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102,
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280,
105,
106,
110,
107,
109,
113,
112,
111,
47,
115,
119,
116,
118,
114,
54,
122
}
}
}
}
}
},
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 { 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 "2021.05.07"
},
value ival 69
},
{
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 70
},
{
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 158
},
{
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 '00000371F07FFE00400000000000000000000000000162C580003060
C0000000000000015000001E04100800000D3CE5D806B30E83C00208A80221D23800020000A020
100988818E08888A763EA2D93394700026F613989807BDDFA28E20000000000000004000000000
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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S
)-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-
2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-
2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2
S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino
]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]propanoyl]
amino]-3-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-propanoyl]am
ino]propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl
]amino]-4-carboxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl
]amino]-4-oxo-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-carboxy-butanoyl]
amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amin
o]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino
]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]-4-oxo-butan
oyl]amino]-4-carboxy-butanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]
-5-guanidino-pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2
-carbonyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]-4-carboxy
-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-gua
nidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(
2S)-4-amino-2-[[(2S,3R)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2
S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2
S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[
[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]am
ino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopropyl]amino]
-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-3-hydro
xy-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopenty
l]amino]-3-hydroxy-1-oxobutyl]amino]-4-carboxy-1-oxobutyl]amino]-3-hydroxy-1-o
xobutyl]amino]-4-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-5-carbamimida
mido-1-oxopentyl]amino]-4-carboxy-1-oxobutyl]amino]-1-oxoethyl]amino]-3-methyl
-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl
]amino]-3-methyl-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]-2-
pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-1,4-dioxobutyl]amin
o]-4-carboxy-1-oxobutyl]amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-
5-carbamimidamido-1-oxopentyl]amino]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]-
2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-carbamimidamido-
1-oxopentyl]amino]-4-carboxy-1-oxobutyl]amino]-5-carbamimidamido-1-oxopentyl]a
mino]-3-hydroxy-1-oxopropyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-4-meth
yl-1-oxopentyl]amino]-4-methylpentanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S
)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S
I>)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2<
I>S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[
[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[
[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)
-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutan
oyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pro
panoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoy
l]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutano
yl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]
amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoy
l]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]ami
no]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]p
ropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]
amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-car
bamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-c
arbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carb
oxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]
-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic
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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S
)-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-
2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-
2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2
S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]
-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]ami
no]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pr
opanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-
4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-o
xobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]ac
etyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydr
oxybutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]p
yrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-c
arboxybutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidami
dopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]py
rrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoy
l]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbami
midamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S
)-4-azanyl-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)
-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)
-2-[[(2S,3R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S,3S)-2-[[(
2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]ami
no]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]propanoy
l]amino]-3-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl
-propanoyl]amino]propanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-3-ox
idanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-
butanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-ca
rbamimidamido-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]etha
noylamino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxid
anyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]propano
yl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-b
utanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-3-p
henyl-propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]-4-me
thyl-pentanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-5-carbam
imidamido-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-carba
mimidamido-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-carbamimidamido-pent
anoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S
)-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-
2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-
2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2
S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-4
-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]propanoyl]ami
no]-3-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-propanoyl]amin
o]propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]a
mino]-4-carboxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]a
mino]-4-keto-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-carboxy-butanoyl]a
mino]acetyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino
]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]
propanoyl]prolyl]amino]-3-hydroxy-butanoyl]amino]-4-keto-butanoyl]amino]-4-car
boxy-butanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pen
tanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]prolyl]prolyl]amino]-5-guanid
ino-pentanoyl]amino]-4-carboxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-
hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino
]-4-methyl-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/C211H345N61O62S/c1-32-107(20)161(265-170(297)112(
25)233-167(294)109(22)237-195(322)159(105(16)17)263-189(316)136(86-101(8)9)251
-171(298)122(212)73-82-335-31)198(325)248-129(63-68-149(213)280)180(307)260-14
4(96-273)191(318)234-108(21)166(293)231-94-152(283)239-133(83-98(2)3)188(315)2
67-162(114(27)275)199(326)249-132(67-72-157(291)292)181(308)266-163(115(28)276
)200(327)254-135(85-100(6)7)183(310)253-140(92-150(214)281)186(313)242-124(52-
40-75-227-208(218)219)175(302)244-128(64-69-154(285)286)172(299)232-95-153(284
)262-158(104(14)15)196(323)256-139(91-120-59-61-121(279)62-60-120)190(317)268-
165(117(30)278)202(329)264-160(106(18)19)197(324)255-137(89-118-47-35-33-36-48
-118)182(309)238-113(26)203(330)270-79-44-57-147(270)194(321)269-164(116(29)27
7)201(328)257-141(93-151(215)282)187(314)246-130(65-70-155(287)288)174(301)236
-110(23)168(295)250-138(90-119-49-37-34-38-50-119)185(312)241-123(51-39-74-226
-207(216)217)173(300)235-111(24)169(296)258-142(87-102(10)11)204(331)272-81-46
-58-148(272)205(332)271-80-45-56-146(271)193(320)247-127(55-43-78-230-211(224)
225)176(303)245-131(66-71-156(289)290)179(306)240-126(54-42-77-229-210(222)223
)178(305)261-145(97-274)192(319)243-125(53-41-76-228-209(220)221)177(304)252-1
34(84-99(4)5)184(311)259-143(206(333)334)88-103(12)13/h33-38,47-50,59-62,98-11
7,122-148,158-165,273-279H,32,39-46,51-58,63-97,212H2,1-31H3,(H2,213,280)(H2,2
14,281)(H2,215,282)(H,231,293)(H,232,299)(H,233,294)(H,234,318)(H,235,300)(H,2
36,301)(H,237,322)(H,238,309)(H,239,283)(H,240,306)(H,241,312)(H,242,313)(H,24
3,319)(H,244,302)(H,245,303)(H,246,314)(H,247,320)(H,248,325)(H,249,326)(H,250
,295)(H,251,298)(H,252,304)(H,253,310)(H,254,327)(H,255,324)(H,256,323)(H,257,
328)(H,258,296)(H,259,311)(H,260,307)(H,261,305)(H,262,284)(H,263,316)(H,264,3
29)(H,265,297)(H,266,308)(H,267,315)(H,268,317)(H,269,321)(H,285,286)(H,287,28
8)(H,289,290)(H,291,292)(H,333,334)(H4,216,217,226)(H4,218,219,227)(H4,220,221
,228)(H4,222,223,229)(H4,224,225,230)/t107-,108-,109-,110-,111-,112-,113-,114+
,115+,116+,117+,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,13
4-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,158-,
159-,160-,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 "ZRKFYGHZFMAOKI-QMGMOQQFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -113, 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 "4759.5506375"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C211H345N61O62S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "4760"
},
{
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(CCC(=O)N)C(=O)NC(CO)C(=O)NC(C)C(=O)NCC(=O)
NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(
CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC1=C
C=C(C=C1)O)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C)C(=O)N3C
CCC3C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC4=CC=CC
=C4)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)N5CCCC5C(=O)N6CCCC6C(=O)N
C(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N
)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)
C(CC(C)C)NC(=O)C(CCSC)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](CCC(=O)N)C(=O)N[C@@H](CO)C(=
O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC
C(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N
[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H]
(CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=C
C=CC=C2)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC
(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@
@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N5CCC[C@H]5C(=O)N6CCC[C
@H]6C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O
)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(
=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C
@H](CCSC)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 { 201, 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 "4757.5439278"
}
},
count {
heavy-atom 335,
atom-chiral 46,
atom-chiral-def 46,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}