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119,
122,
122,
131,
131,
137,
137,
164,
168,
174,
177,
181,
183,
183,
185,
188,
189,
191,
192,
193,
197,
200,
204,
204,
205,
206,
207,
210,
211,
216,
219,
219,
220,
221,
222,
225,
226,
228,
234,
235,
236,
237,
238,
240,
245,
250,
254,
257,
258,
259,
259,
260,
262,
264,
266,
266,
273,
273,
275,
283,
283,
286,
291,
292,
299,
302,
303,
304,
305,
311,
314,
315,
320,
321,
322,
326,
328,
342,
343,
348,
349,
353,
354,
361,
370,
373,
376,
379,
379,
380,
383,
387,
388,
392,
398,
399,
402,
402,
405,
406,
407,
411,
412,
416,
417
},
aid2 {
285,
286,
290,
291,
311,
350,
336,
350,
173,
176,
95,
96,
94,
188,
189,
98,
191,
192,
194,
194,
97,
100,
99,
206,
207,
101,
210,
211,
212,
212,
104,
221,
222,
105,
225,
226,
227,
227,
106,
107,
253,
110,
112,
108,
109,
111,
284,
115,
116,
114,
273,
285,
113,
118,
120,
283,
290,
286,
305,
121,
291,
314,
315,
321,
128,
123,
124,
130,
127,
322,
336,
328,
325,
132,
331,
325,
134,
331,
57,
135,
133,
140,
143,
144,
139,
145,
149,
150,
398,
399,
148,
151,
147,
154,
78,
405,
406,
411,
412,
410,
410,
160,
416,
417,
418,
418
}
}
}
}
}
},
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 { 154, 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 96
},
{
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 96
},
{
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 193
},
{
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 '00000371F07FFE00700000000000000000000000000162C58B163060
C183000000005801FE00001E04100800000D3CE5DE06BFDEF7C9920CA80335F77C0082802DB132
B009D9A1BE7C988A7EFEE2D9B39470086EF613D8D827BFDFE28EA0000000000200004000000000
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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)
-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3R)-2-[[(
2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)
-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[
[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2
S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]ami
no]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-
sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]-3-
hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]ac
etyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-
methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]acetyl]amino]acetyl]amino]-3-meth
yl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino
]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-carboxy-but
anoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-carboxy-pr
opanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-
3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxo-butanoyl]amino]-3-
sulfanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]ac
etyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]acet
yl]amino]-3-carboxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-sulfanyl-p
ropanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-p
entanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidi
no-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propano
yl]amino]-5-[[(1S)-1-[[(1S)-1-carboxy-4-guanidino-butyl]carbamoyl]-3-methyl-bu
tyl]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 "2021.10.14"
},
value sval "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)
-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3R)-2-[[(
2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)
-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[
[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[2-[[[(2S)-1-[
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropyl
]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-ox
oethyl]amino]-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydro
xy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopr
opyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxoprop
yl]amino]-3-mercapto-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1,4-dioxob
utyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-3-m
ercapto-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-(1H-imidazol-5-y
l)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-4-carboxy-1-oxobutyl]amino]-
3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-carboxy-1-oxopropyl
]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-
hydroxy-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-
3-mercapto-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxopentyl]
amino]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-ox
opropyl]amino]-1-oxoethyl]amino]-3-carboxy-1-oxopropyl]amino]-5-carbamimidamid
o-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-hy
droxy-1-oxobutyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-3-carboxy-1-oxopr
opyl]amino]-4-methyl-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-3
-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-[[(
2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-4-methyl-1-oxopentan-2-yl
]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S
)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-
[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[
(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[
(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3R)-
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S
)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-
[[(2R)-2-[[(2S)-2-[[2-[[2-[[(2S)-4-amino-2-[[(2S)-
2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-[[(2S)-
2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[2-[[(2S<
/I>)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]
amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-ca
rbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3
-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoy
l]amino]propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-su
lfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]ami
no]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsu
lfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpent
anoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentan
oyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphe
nyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxo
butanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpen
tanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropan
oyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]a
mino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino
]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoy
l]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]a
mino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[(1S)
-4-carbamimidamido-1-carboxybutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-ox
opentanoic 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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)
-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3R)-2-[[(
2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)
-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[
[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2
S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino
]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-su
lfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydr
oxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]
amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methyl
pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutano
yl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imi
dazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-
3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3
-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl
]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]am
ino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydrox
yphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-carboxypropa
noyl]amino]-5-carbamimidamidopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxo
pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-
carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]am
ino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(
2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-4-methyl-1-oxopentan-2-yl
]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-[[(2S,3R)-2-[[(2S)-5-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)
-2-[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-azanyl-2-[[(2R)-2-[[(2S,3R)-2-[[(
2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)
-2-[[(2R)-2-[[(2S)-2-[2-[2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[2-[[(
2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[2-[[(2S)-1-[(2S)-2-[[(2S)-2
-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]a
mino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino
]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]ami
no]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanyl
-4-oxidanylidene-butanoyl]amino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]am
ino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-but
anoyl]amino]ethanoylamino]ethanoylamino]-3-methyl-butanoyl]amino]-3-sulfanyl-p
ropanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl
]amino]-3-methyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-
3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylide
ne-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]am
ino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxidanylidene-bu
tanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pe
ntanoyl]amino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-pr
opanoyl]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-carb
amimidamido-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-penta
noyl]amino]-3-oxidanyl-butanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-4-ox
idanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-carbamimida
mido-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propa
noyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-oxidanyl-1-oxidanylidene-pen
tan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pe
ntanoic 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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)
-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3R)-2-[[(
2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)
-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[
[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2
S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-keto-butanoyl]amino]-3-hydroxy-propanoyl]am
ino]-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]acetyl]amino]-3-mercapto-propan
oyl]prolyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-h
ydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)
propanoyl]amino]-3-mercapto-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-keto-
butanoyl]amino]acetyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-mercapto-
propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]a
mino]-3-methyl-pentanoyl]amino]-4-carboxy-butanoyl]amino]-3-hydroxy-propanoyl]
amino]-4-methyl-pentanoyl]amino]-3-carboxy-propanoyl]amino]-3-hydroxy-propanoy
l]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-merca
pto-propanoyl]amino]-4-keto-butanoyl]amino]-3-mercapto-propanoyl]amino]-3-meth
yl-butanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)p
ropanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-3-carboxy-propanoyl]am
ino]-5-guanidino-pentanoyl]amino]-3-mercapto-propanoyl]amino]-5-keto-pentanoyl
]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-carboxy-propa
noyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol
-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(1S)-1-[[(1S)-1-c
arboxy-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-5-keto-valeric 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/C257H381N73O83S7/c1-20-123(15)203(245(404)283-103
-192(351)285-157(80-127-42-52-135(339)53-43-127)222(381)313-171(104-331)210(36
9)281-101-191(350)287-167(92-198(360)361)228(387)290-146(37-27-70-273-255(265)
266)213(372)318-177(110-414)238(397)292-148(62-65-185(259)344)217(376)327-205(
125(17)337)249(408)294-147(38-28-71-274-256(267)268)212(371)309-168(93-199(362
)363)229(388)298-153(76-117(3)4)218(377)289-145(36-26-69-272-254(263)264)211(3
70)303-162(86-133-96-277-144-35-25-23-33-141(133)144)226(385)304-161(85-132-95
-276-143-34-24-22-32-140(132)143)225(384)291-149(63-66-195(354)355)214(373)297
-154(77-118(5)6)219(378)296-152(253(412)413)39-29-72-275-257(269)270)326-247(4
06)202(122(13)14)324-242(401)181(114-418)320-227(386)165(90-188(262)347)307-24
1(400)180(113-417)322-250(409)206(126(18)338)328-231(390)160(83-130-48-58-138(
342)59-49-130)302-234(393)174(107-334)315-230(389)169(94-200(364)365)310-221(3
80)155(78-119(7)8)299-233(392)173(106-333)314-215(374)150(64-67-196(356)357)29
5-248(407)204(124(16)21-2)325-232(391)163(87-134-97-271-116-284-134)305-216(37
5)151(68-75-420-19)293-239(398)179(112-416)321-246(405)201(121(11)12)323-194(3
53)99-278-189(348)98-279-208(367)164(89-187(261)346)306-220(379)156(79-120(9)1
0)300-240(399)178(111-415)319-223(382)158(81-128-44-54-136(340)55-45-128)286-1
90(349)100-280-209(368)166(91-197(358)359)308-224(383)159(82-129-46-56-137(341
)57-47-129)301-235(394)175(108-335)316-237(396)176(109-336)317-244(403)184-41-
31-74-330(184)252(411)182(115-419)288-193(352)102-282-243(402)183-40-30-73-329
(183)251(410)170(84-131-50-60-139(343)61-51-131)311-236(395)172(105-332)312-20
7(366)142(258)88-186(260)345/h22-25,32-35,42-61,95-97,116-126,142,145-184,201-
206,276-277,331-343,414-419H,20-21,26-31,36-41,62-94,98-115,258H2,1-19H3,(H2,2
59,344)(H2,260,345)(H2,261,346)(H2,262,347)(H,271,284)(H,278,348)(H,279,367)(H
,280,368)(H,281,369)(H,282,402)(H,283,404)(H,285,351)(H,286,349)(H,287,350)(H,
288,352)(H,289,377)(H,290,387)(H,291,384)(H,292,397)(H,293,398)(H,294,408)(H,2
95,407)(H,296,378)(H,297,373)(H,298,388)(H,299,392)(H,300,399)(H,301,394)(H,30
2,393)(H,303,370)(H,304,385)(H,305,375)(H,306,379)(H,307,400)(H,308,383)(H,309
,371)(H,310,380)(H,311,395)(H,312,366)(H,313,381)(H,314,374)(H,315,389)(H,316,
396)(H,317,403)(H,318,372)(H,319,382)(H,320,386)(H,321,405)(H,322,409)(H,323,3
53)(H,324,401)(H,325,391)(H,326,406)(H,327,376)(H,328,390)(H,354,355)(H,356,35
7)(H,358,359)(H,360,361)(H,362,363)(H,364,365)(H,412,413)(H4,263,264,272)(H4,2
65,266,273)(H4,267,268,274)(H4,269,270,275)/t123-,124-,125+,126+,142-,145-,146
-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,1
62-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-
,178-,179-,180-,181-,182-,183-,184-,201-,202-,203-,204-,205-,206-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VBEQCZHXXJYVRD-GACYYNSASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -196, 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 "6043.5948607"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C257H381N73O83S7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "6046"
},
{
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(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC
(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(C
C(=O)N)C(=O)NC(CS)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(CC2=CC=C(C=C2)O)
C(=O)NC(CO)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CS)C(=O)NC(CCC(=O
)N)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC
NC(=N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CCC(=O)O
)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CC7=CN=CN7)NC(=O)C(CCSC)NC(=
O)C(CS)NC(=O)C(C(C)C)NC(=O)CNC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CS)N
C(=O)C(CC8=CC=C(C=C8)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C(
CO)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CS)NC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=C(C=C1)
O)NC(=O)C(CO)NC(=O)C(CC(=O)N)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](CCC(=O)O)C(=O)N[C@@H](CO)C(=
O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)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](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]
(CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC2=CC=C(C
=C2)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O
)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=
N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@
@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CCC(=O)O)C
(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC7=CN=CN7)NC(=O
)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)N
)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC8=CC=C(C=C8)O)NC(=O)CNC(=O)[C
@H](CC(=O)O)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C
@@H]1CCCN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(C=C1)O)NC
(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)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 { 256, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "6041.5881511"
}
},
count {
heavy-atom 420,
atom-chiral 51,
atom-chiral-def 51,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}