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tetrahedral {
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style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
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aromatic,
aromatic,
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aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
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185,
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192,
192,
193,
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195,
196,
201,
204,
206
},
aid2 {
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85,
40,
39,
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42,
99,
100,
103,
103,
44,
43,
45,
47,
132,
49,
139,
52,
51,
50,
57,
55,
58,
56,
59,
64,
61,
172,
173,
24,
179,
180,
66,
181,
181,
72,
71,
193,
199,
196,
201,
77,
204,
206,
207,
207
}
}
}
}
}
},
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 { 672, 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 43
},
{
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 51
},
{
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 '00000371F07FFE00700000000000000000000000000162C000003060
C000000000005801F400001E04100800000D3CE5DE06BFCEF3C99204A80335F77C00828020B122
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-[[(2R)-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-sulfanyl-propanoyl]amino]acetyl]amino]-5-guan
idino-pentanoyl]amino]-5-[[(1R)-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1R)-2-[[(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-(hydro
xymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-1-(su
lfanylmethyl)ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-ethyl]carbamoyl]-2
-methyl-butyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-methyl-2-oxo-ethyl
]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-1-(sulfan
ylmethyl)ethyl]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-[[(2R)-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-mercap
to-1-oxopropyl]amino]-1-oxoethyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5
-[[(2R)-1-[[(2S,3S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-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-oxoethyl]amino]-3-mercapto-1-oxopr
opan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]am
ino]-3-methyl-1-oxopentan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-1-oxo
propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-
mercapto-1-oxopropan-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-[[(2R)-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-sulfanylpropanoyl]amino]acetyl]amino]-
5-carbamimidamidopentanoyl]amino]-5-[[(2R)-1-[[(2S,3S)-1-
[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-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-oxoprop
an-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl
]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-me
thyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-
yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sul
fanylpropan-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-[[(2R)-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-sulfanylpropanoyl]amino]acetyl]amino]
-5-carbamimidamidopentanoyl]amino]-5-[[(2R)-1-[[(2S,3S)-1-[[(2S)-5-carbamimida
mido-1-[[(2S)-1-[[(2R)-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-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl
]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-ox
o-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]
-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopent
anoic 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-[[(2R)-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-sulfanyl-propanoyl]amino]ethanoy
lamino]-5-carbamimidamido-pentanoyl]amino]-5-[[(2R)-1-[[(2S,3S)-1-[[(2S)-5-car
bamimidamido-1-[[(2S)-1-[[(2R)-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
-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidany
l-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylid
ene-ethyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-oxidanyl-1-ox
idanylidene-butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-me
thyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl
]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-
3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-
2-yl]amino]-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-[[(2R)-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-mercapto-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]
amino]-5-[[(1R)-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1R)-2-[[(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]-2-keto-1-methylol-ethyl]
amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]
carbamoyl]-2-hydroxy-propyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-butyl]amin
o]-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-4-gu
anidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-keto-1-(mercaptomethyl)ethyl]
amino]-5-keto-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/C128H205N43O33S4/c1-13-64(7)98(119(199)158-78(32-
22-44-142-126(134)135)107(187)151-67(10)102(182)163-89(60-207)115(195)169-99(6
5(8)14-2)120(200)161-84(49-70-26-16-15-17-27-70)113(193)170-100(69(12)173)121(
201)166-88(59-206)106(186)147-53-92(175)146-54-93(176)154-86(57-172)114(194)15
5-79(33-23-45-143-127(136)137)110(190)162-85(123(203)204)51-72-52-145-76-30-19
-18-28-74(72)76)168-116(196)90(61-208)165-111(191)81(40-41-96(179)180)156-108(
188)77(31-21-43-141-125(132)133)153-94(177)55-149-105(185)87(58-205)164-112(19
2)82(48-62(3)4)159-109(189)80(34-24-46-144-128(138)139)157-118(198)97(63(5)6)1
67-95(178)56-148-104(184)83(50-71-36-38-73(174)39-37-71)160-117(197)91-35-25-4
7-171(91)122(202)68(11)152-101(181)66(9)150-103(183)75(129)29-20-42-140-124(13
0)131/h15-19,26-28,30,36-39,52,62-69,75,77-91,97-100,145,172-174,205-208H,13-1
4,20-25,29,31-35,40-51,53-61,129H2,1-12H3,(H,146,175)(H,147,186)(H,148,184)(H,
149,185)(H,150,183)(H,151,187)(H,152,181)(H,153,177)(H,154,176)(H,155,194)(H,1
56,188)(H,157,198)(H,158,199)(H,159,189)(H,160,197)(H,161,200)(H,162,190)(H,16
3,182)(H,164,192)(H,165,191)(H,166,201)(H,167,178)(H,168,196)(H,169,195)(H,170
,193)(H,179,180)(H,203,204)(H4,130,131,140)(H4,132,133,141)(H4,134,135,142)(H4
,136,137,143)(H4,138,139,144)/t64-,65-,66-,67-,68-,69+,75-,77-,78-,79-,80-,81-
,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-,98-,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 "UMWATRUECUZHIU-RQVBDAOGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -8, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3001.4601357"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C128H205N43O33S4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3002.5"
},
{
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(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(C(
C)CC)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(CS)NC(=O)C(CCC(=O)O
)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)
C(C(C)C)NC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C5CCCN5C(=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](CCCNC(=N)N)C(=O)N[C@@H](C)C(
=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)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](CS)NC(=O)[C@H](CCC(=O)O)
NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CS)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](CC4=CC=C(C=C4)O)NC(=O)[C@@H]5CCC
N5C(=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 { 124, 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 "3000.4567809"
}
},
count {
heavy-atom 208,
atom-chiral 26,
atom-chiral-def 26,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}