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tetrahedral {
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top 80,
bottom 87,
below 214,
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tetrahedral {
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top 84,
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parity clockwise,
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tetrahedral {
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top 94,
bottom 88,
below 228,
parity counterclockwise,
type tetrahedral
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tetrahedral {
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top 95,
bottom 90,
below 229,
parity counterclockwise,
type tetrahedral
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tetrahedral {
center 93,
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top 96,
bottom 97,
below 231,
parity clockwise,
type tetrahedral
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tetrahedral {
center 98,
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bottom 111,
below 241,
parity clockwise,
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tetrahedral {
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top 108,
bottom 100,
below 244,
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tetrahedral {
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bottom 118,
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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top 160,
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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bottom 190,
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tetrahedral {
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bottom 193,
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tetrahedral {
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tetrahedral {
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top 201,
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tetrahedral {
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tetrahedral {
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style {
annotation {
aromatic,
aromatic,
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wedge-up,
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aromatic,
aromatic,
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wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic
},
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}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
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datatype double,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 712, 10, 1 }
},
{
urn {
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name "Hydrogen Bond Acceptor",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 44
},
{
urn {
label "Count",
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datatype uint,
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version "3.4.8.18",
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release "2021.05.07"
},
value ival 41
},
{
urn {
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datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 95
},
{
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 '00000371F07FFE00400000000000000000000000000162C588003060
C180000000005801F400001E04100800000D3CE5DE06BFCEF3C99608A80335F77C00828021B122
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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 "(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amin
o-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)
-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-5-oxo-pent
anoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy
-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl
-propanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-
3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-4-[
(2S)-2-[[(1S)-1-[[(1S)-1-[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[
2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]
amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-ca
rbonyl]amino]propanoyl]amino]acetyl]amino]acetyl]oxycarbonyl-2-methyl-propyl]c
arbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-butanoic 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 "(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amin
o-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)
-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-1,5-dioxop
entyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-hydr
oxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]
-1-oxo-3-phenylpropyl]amino]-3-(4H-imidazol-4-yl)-1-oxopropyl]amino]-1,5-dioxo
pentyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1,5-diox
opentyl]amino]-4-[(2S)-2-[[[(2S)-1-[[(2S)-1-[2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-2-
[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-carbamimidamido-1-oxopentyl]amino]-1-ox
oethyl]amino]-4-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amin
o]-1-oxo-3-phenylpropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-1
-oxoethyl]amino]-1-oxoethoxy]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamid
o-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-oxobutanoic 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 "(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2
S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-
[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S
I>)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-
methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)pr
opanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoy
l]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4H-imidaz
ol-4-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-meth
ylpentanoyl]amino]-5-oxopentanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2
S)-1-[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S
)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino
]acetyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-
phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]acet
yl]oxy-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carb
amoyl]pyrrolidin-1-yl]-4-oxobutanoic 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 "(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amin
o-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)
-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentan
oyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypro
panoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropan
oyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydrox
ybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-[(2S)-2-[[(2
S)-1-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-
amino-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-
3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]a
mino]propanoyl]amino]acetyl]amino]acetyl]oxy-3-methyl-1-oxobutan-2-yl]amino]-5
-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic 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 "(3S)-3-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-aza
nyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(
2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-5-oxi
danylidene-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanylidene-
butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxida
nyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]am
ino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pent
anoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1-[2-[
2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-azanyl-5-carbamimida
mido-pentanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphen
yl)propanoyl]amino]-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl
]amino]ethanoylamino]ethanoyloxy]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5
-carbamimidamido-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxid
anylidene-butanoic 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 "(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amin
o-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)
-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-5-keto-pentan
oyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-keto-butanoyl]amino]-3-hydroxy-
propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-
propanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-5-keto-pentanoyl]amino]-
3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino]-4-
[(2S)-2-[[(1S)-1-[[(1S)-1-[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[
[2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl
]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]prolyl]amino]pr
opanoyl]amino]acetyl]amino]acetyl]oxycarbonyl-2-methyl-propyl]carbamoyl]-4-gua
nidino-butyl]carbamoyl]pyrrolidino]-4-keto-butyric 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/C135H199N39O38S/c1-66(2)50-87(155-104(185)62-152-
112(190)80(136)29-20-45-147-134(142)143)118(196)160-89(53-75-34-36-78(179)37-3
5-75)121(199)166-94(54-74-26-16-13-17-27-74)131(209)173-47-22-32-97(173)126(20
4)154-69(7)111(189)151-61-103(184)150-63-106(188)212-133(211)107(68(5)6)169-11
6(194)83(31-21-46-148-135(144)145)159-127(205)98-33-23-48-174(98)132(210)95(58
-105(186)187)167-115(193)85(39-42-100(139)181)157-119(197)88(51-67(3)4)164-128
(206)108(70(8)176)170-117(195)86(40-43-101(140)182)158-123(201)92(56-77-60-146
-65-153-77)162-120(198)90(52-73-24-14-12-15-25-73)165-129(207)109(71(9)177)172
-130(208)110(72(10)178)171-125(203)96(64-175)168-124(202)93(57-102(141)183)163
-122(200)91(55-76-59-149-82-30-19-18-28-79(76)82)161-114(192)84(38-41-99(138)1
80)156-113(191)81(137)44-49-213-11/h12-19,24-28,30,34-37,59-60,65-72,77,80-81,
83-98,107-110,149,175-179H,20-23,29,31-33,38-58,61-64,136-137H2,1-11H3,(H2,138
,180)(H2,139,181)(H2,140,182)(H2,141,183)(H,150,184)(H,151,189)(H,152,190)(H,1
54,204)(H,155,185)(H,156,191)(H,157,197)(H,158,201)(H,159,205)(H,160,196)(H,16
1,192)(H,162,198)(H,163,200)(H,164,206)(H,165,207)(H,166,199)(H,167,193)(H,168
,202)(H,169,194)(H,170,195)(H,171,203)(H,172,208)(H,186,187)(H4,142,143,147)(H
4,144,145,148)/t69-,70+,71+,72+,77?,80-,81-,83-,84-,85-,86-,87-,88-,89-,90-,91
-,92-,93-,94-,95-,96-,97-,98-,107-,108-,109-,110-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SPSXSWRZQFPVTJ-ZQQKUFEYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -108, 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 "3007.4592491"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C135H199N39O38S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3008.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=CC=C2)C(=O)
N3CCCC3C(=O)NC(C)C(=O)NCC(=O)NCC(=O)OC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C4C
CCN4C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CCC(=
O)N)NC(=O)C(CC5C=NC=N5)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)
C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC7=CNC8=CC=CC=C87)NC(=O)C(CCC(=O)N)NC(=O)C(CCSC)
N)NC(=O)CNC(=O)C(CCCNC(=N)N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(
=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)
C(=O)OC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(
=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)N)NC
(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC5C=NC=N5)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H]
([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C
@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCSC)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 "2021.05.07"
},
value fval { 128, 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 "3006.4558942"
}
},
count {
heavy-atom 213,
atom-chiral 27,
atom-chiral-def 26,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}