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style {
annotation {
aromatic,
aromatic,
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wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
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aromatic,
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aromatic,
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aromatic,
aromatic,
aromatic,
aromatic,
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aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
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203,
208,
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},
aid2 {
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84,
39,
38,
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41,
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99,
101,
101,
43,
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44,
126,
47,
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49,
48,
55,
51,
152,
153,
53,
56,
17,
156,
157,
162,
162,
58,
61,
62,
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65,
183,
184,
188,
189,
71,
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192,
70,
199,
204,
73,
203,
208,
209,
210,
211,
211
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
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datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 685, 10, 1 }
},
{
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 42
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 50
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 99
},
{
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 '00000371F07FFE00600000000000000000000000000162C000003060
C180000000005801F400001E04100800000D3CE5DE06BFCEF3C99204A80335F77C00828020B122
2009D9A1BE6C988A76F6C299B394700866F613D8D807BCDFF28EA0000000000200004000000000
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 "(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[
2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amin
o]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)p
ropanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]am
ino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guani
dino-pentanoyl]amino]-5-[[(1S)-1-benzyl-2-[[(1R)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-
[[(1S,2S)-1-[[(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1R)-2-[[2-[[2-[[(1S)-2-[[(1S)-1-[
[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(
hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-
1-(sulfanylmethyl)ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-ethyl]carbamo
yl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]carb
amoyl]-4-guanidino-butyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-eth
yl]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 "2021.05.07"
},
value sval "(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[
2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamido-1-oxope
ntyl]amino]-1-oxopropyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3
-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]am
ino]-5-carbamimidamido-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydrox
y-1-oxopropyl]amino]-1-oxoethyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5-
[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(
2S)-1-[[(2S,3R)-1-[[(2R)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-
1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-ox
opropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-mercapto-1-oxopropan
-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]
-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-
2-yl]amino]-1-oxopentan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-1-oxo-3
-phenylpropan-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 "2021.05.07"
},
value sval "(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S
)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(
2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]
amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphen
yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopent
anoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5
-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)
-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[2-[[2-[[(2S<
/I>)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-
indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]ami
no]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-h
ydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxop
entan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-ox
opentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-
yl]amino]-5-oxopentanoic 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 "(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[
2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl
]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphe
nyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopen
tanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-
5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido
-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[2-[[2-[[(2S)-
1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-
oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-ox
oethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]ami
no]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl
-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-
3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-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 "2021.05.07"
},
value sval "(4S)-4-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-
[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-carbamimidamido-pentanoyl
]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyph
enyl)propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-5-carbamimidamido
-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoy
lamino]-5-carbamimidamido-pentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbam
imidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[2-[[
2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-(1H-indol-3-yl)-1-oxidanyl-1-ox
idanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1
-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene
-ethyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-oxidanyl-1-oxida
nylidene-butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-methy
l-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino
]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxid
anylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]a
mino]-5-oxidanylidene-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 "(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[
2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amin
o]propanoyl]amino]propanoyl]prolyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]a
cetyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pe
ntanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]a
mino]-5-[[(1S)-1-benzyl-2-[[(1R)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S,2S)-1-[[(1
S)-1-benzyl-2-[[(1S,2R)-1-[[(1R)-2-[[2-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carboxy-
2-(1H-indol-3-yl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-methylol-e
thyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)e
thyl]carbamoyl]-2-hydroxy-propyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-butyl
]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-4-guanidin
o-butyl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-ethyl]amino]-5-ket
o-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/C133H207N43O34S2/c1-13-69(8)104(125(206)167-90(54
-75-30-18-15-19-31-75)119(200)175-105(73(12)179)126(207)171-94(64-211)111(192)
152-58-97(181)151-59-98(182)159-93(63-178)120(201)160-84(37-25-49-148-132(141)
142)115(196)168-91(128(209)210)56-77-57-150-81-34-21-20-32-79(77)81)174-124(20
5)103(68(6)7)173-107(188)71(10)156-112(193)83(36-24-48-147-131(139)140)161-121
(202)95(65-212)170-118(199)89(53-74-28-16-14-17-29-74)165-116(197)86(44-45-101
(185)186)162-113(194)82(35-23-47-146-130(137)138)158-99(183)60-154-110(191)92(
62-177)169-117(198)87(52-66(2)3)164-114(195)85(38-26-50-149-133(143)144)163-12
3(204)102(67(4)5)172-100(184)61-153-109(190)88(55-76-40-42-78(180)43-41-76)166
-122(203)96-39-27-51-176(96)127(208)72(11)157-106(187)70(9)155-108(189)80(134)
33-22-46-145-129(135)136/h14-21,28-32,34,40-43,57,66-73,80,82-96,102-105,150,1
77-180,211-212H,13,22-27,33,35-39,44-56,58-65,134H2,1-12H3,(H,151,181)(H,152,1
92)(H,153,190)(H,154,191)(H,155,189)(H,156,193)(H,157,187)(H,158,183)(H,159,18
2)(H,160,201)(H,161,202)(H,162,194)(H,163,204)(H,164,195)(H,165,197)(H,166,203
)(H,167,206)(H,168,196)(H,169,198)(H,170,199)(H,171,207)(H,172,184)(H,173,188)
(H,174,205)(H,175,200)(H,185,186)(H,209,210)(H4,135,136,145)(H4,137,138,146)(H
4,139,140,147)(H4,141,142,148)(H4,143,144,149)/t69-,70-,71-,72-,73+,80-,82-,83
-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,102-,103-,104-,105-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GXANPWQNTKOXCL-RDSBLSFSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -77, 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 "3015.5265580"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C133H207N43O34S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3016.5"
},
{
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(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O
)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)NC(=
O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)NC(=O)C
(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N
)N)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C6CCCN6C(=O)C(C)NC(=O)C(
C)NC(=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 "CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C
@@H](C)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N
)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)
[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CCC(=O)O)
NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC
CNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@@H]6CCC
N6C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)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 "2021.05.07"
},
value fval { 126, 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 "3014.5232032"
}
},
count {
heavy-atom 212,
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
}
}
}