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tetrahedral {
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top 87,
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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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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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style {
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51,
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62,
63,
69,
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82,
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207,
83,
203,
203,
211,
212,
209,
209,
214,
214
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
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source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 691, 10, 1 }
},
{
urn {
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{
urn {
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},
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{
urn {
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},
value ival 108
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urn {
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source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFE006000000000000000000000000000000000003060
C0000000000000015000001E04100800000D2CE5D806B30E82C00204A80221D23800020000A020
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},
{
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)-4-[[(1S)-1-[[(1S,2S)-1-[[2-[[(1S)-2-[[(1S)-4-amino-1-
[[(1S)-2-[[2-[[(1S)-1-[[2-[[(1R)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-benzyl-2
-[[(1S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-4-guanidino-but
yl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-pr
opyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-meth
yl-butyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-4-
oxo-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-b
utyl]carbamoyl]-4-guanidino-butyl]amino]-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)
-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydr
oxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-
guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amin
o]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]acetyl]am
ino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-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)-4-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-5-amino-1-
[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5
-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopenta
n-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amin
o]-1,4-dioxobutan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-2-oxoethyl]am
ino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-
2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]ami
no]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]
-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[
[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopen
tyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl]
amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-mercapto-1-
oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amin
o]-5-carbamimidamido-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-4-oxobutan
oic 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)-4-[[(2S)-1-[[(2S,3S)-1-[[
2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-1-
[[2-[[(2R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[
(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)eth
yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1
-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]
amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-
hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]a
mino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-o
xopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2<
I>S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(
2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4
-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopen
tanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpr
opanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimid
amidopentanoyl]amino]-3-methylpentanoyl]amino]-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)-4-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-5-amino-1-
[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5
-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopenta
n-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amin
o]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]am
ino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-
2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]ami
no]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]
-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[
[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]am
ino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hyd
roxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-ph
enylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amin
o]-3-methylpentanoyl]amino]-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)-4-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-5-azanyl-1
-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)
-5-carbamimidamido-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-pro
pan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-pr
opan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidany
lidene)butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-2-oxida
nylidene-ethyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylid
ene-ethyl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidany
lidene)pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-e
thyl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-ox
idanylidene-pentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-2-[2-[2-[[(2S)-2-[[(2R)-2-
[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propan
oyl]amino]-4-methyl-pentanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-5-carb
amimidamido-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]
amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]etha
noylamino]-5-carbamimidamido-pentanoyl]amino]-3-methyl-pentanoyl]amino]-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)-4-[[(1S)-1-[[(1S,2S)-1-[[2-[[(1S)-2-[[(1S)-4-amino-1-
[[(1S)-2-[[2-[[(1S)-1-[[2-[[(1R)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-benzyl-2
-[[(1S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-4-guanidino-but
yl]amino]-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-3-keto-propyl
]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-ethyl]carbamoyl]-3-methyl
-butyl]amino]-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-4-keto-bu
tyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-butyl
]carbamoyl]-4-guanidino-butyl]amino]-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[
[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-
propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guan
idino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3
-mercapto-propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]acetyl]amino]
-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-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/C128H207N45O39S2/c1-10-64(7)99(121(209)151-52-94(
183)152-66(9)101(189)156-77(36-37-91(130)180)109(197)167-85(56-175)105(193)150
-53-96(185)154-78(43-62(3)4)103(191)149-54-97(186)155-89(60-213)119(207)164-82
(48-92(131)181)114(202)169-86(57-176)116(204)163-81(46-68-25-16-13-17-26-68)11
3(201)159-74(29-20-40-144-126(136)137)107(195)166-84(123(211)212)47-69-32-34-7
0(179)35-33-69)172-111(199)76(31-22-42-146-128(140)141)160-115(203)83(49-98(18
7)188)165-122(210)100(65(8)11-2)173-110(198)72(27-18-38-142-124(132)133)153-95
(184)51-147-93(182)50-148-104(192)80(45-67-23-14-12-15-24-67)162-120(208)90(61
-214)171-118(206)88(59-178)170-117(205)87(58-177)168-108(196)75(30-21-41-145-1
27(138)139)157-106(194)73(28-19-39-143-125(134)135)158-112(200)79(44-63(5)6)16
1-102(190)71(129)55-174/h12-17,23-26,32-35,62-66,71-90,99-100,174-179,213-214H
,10-11,18-22,27-31,36-61,129H2,1-9H3,(H2,130,180)(H2,131,181)(H,147,182)(H,148
,192)(H,149,191)(H,150,193)(H,151,209)(H,152,183)(H,153,184)(H,154,185)(H,155,
186)(H,156,189)(H,157,194)(H,158,200)(H,159,201)(H,160,203)(H,161,190)(H,162,2
08)(H,163,204)(H,164,207)(H,165,210)(H,166,195)(H,167,197)(H,168,196)(H,169,20
2)(H,170,205)(H,171,206)(H,172,199)(H,173,198)(H,187,188)(H,211,212)(H4,132,13
3,142)(H4,134,135,143)(H4,136,137,144)(H4,138,139,145)(H4,140,141,146)/t64-,65
-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,
89-,90-,99-,100-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BABRMHJHAGFVGO-BRTFOEFASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -152, 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 "3063.5072791"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C128H207N45O39S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3064.4"
},
{
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)NCC(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)
NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC1=CC=C
C=C1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=
O)C(CC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=CC=
C3)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=
O)C(CC(C)C)NC(=O)C(CO)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)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O
)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@
@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(=N)N)
C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O
)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=
CC=CC=C3)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)N
C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)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 { 141, 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 "3062.5039243"
}
},
count {
heavy-atom 214,
atom-chiral 25,
atom-chiral-def 25,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}