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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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wedge-up,
aromatic,
aromatic,
wedge-down,
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aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
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80,
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92,
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98,
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103,
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112,
113,
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137,
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158,
158,
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160,
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163,
165,
166,
167,
169,
170,
171,
180,
181,
183,
184,
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197,
200,
204,
205,
205,
208,
208,
210,
214,
215,
216
},
aid2 {
210,
211,
84,
38,
37,
94,
95,
40,
98,
99,
101,
101,
42,
41,
43,
44,
129,
45,
46,
138,
49,
48,
50,
51,
52,
166,
167,
53,
59,
170,
171,
55,
19,
180,
181,
62,
183,
184,
186,
186,
188,
188,
61,
73,
74,
75,
208,
211,
210,
214,
215,
216,
217,
217
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 698, 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,
implementation "E_NHDONORS",
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,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 104
},
{
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 '00000371F07FFE00000000000000000000000000000162C000003060
C180000000005801F400001E00100800000D3CE19E063FCEF3C99200A80335F77C00828020B122
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)-5-[[(1S)-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1
S)-1-[[(1S,2S)-1-[[(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1S)-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]-1
-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-ethyl]ca
rbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]pentyl]carbamoyl]
-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-1-benzyl-2-oxo-ethyl]amino
]-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2
S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]propanoyl]amino]propa
noyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]a
mino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl
]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]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)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2
S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carba
mimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]a
mino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-
hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-pheny
lpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]
amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-meth
yl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-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-oxopentyl]amino]-1-oxopropyl]amino]-1-oxopropyl]
-2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxo
ethyl]amino]-3-methyl-1-oxobutyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-4
-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-5-ca
rbamimidamido-1-oxopentyl]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)-5-[[(2S)-1-[[(2S,3S)-1-[[
(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-
1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[[2-[[(2S
I>)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-i
ndol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amin
o]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hyd
roxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopen
tan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carba
mimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-ph
enylpropan-2-yl]amino]-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]pro
panoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propan
oyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]ami
no]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamim
idamidopentanoyl]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)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2
S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carba
mimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]a
mino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-
hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-pheny
lpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]
amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-meth
yl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-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]pyrrolidin
e-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylb
utanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-hy
droxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]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)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[(
2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carb
amimidamido-1-[[(2S)-3-(1H-indol-3-yl)-1-oxidanyl-1-oxidanylidene-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]-3-oxidanyl
-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amin
o]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan
-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-
2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-ox
idanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-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]propa
noyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoy
lamino]-3-methyl-butanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-4-methyl-p
entanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-5-carbamimidamido-pe
ntanoyl]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)-5-[[(1S)-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1
S)-1-[[(1S,2S)-1-[[(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1S)-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-ket
o-1-methylol-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-keto-ethyl]carbamoyl]-
2-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]pentyl]carbamoyl]-4-guanid
ino-butyl]carbamoyl]-2-methyl-butyl]amino]-1-benzyl-2-keto-ethyl]amino]-4-[[(2
S)-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]amino]propanoyl]amino]propanoyl]pro
lyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]
amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propan
oyl]amino]acetyl]amino]-5-guanidino-pentanoyl]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/C139H220N44O35/c1-14-74(9)109(130(213)170-90(42-2
9-55-155-138(148)149)118(201)166-88(39-24-25-51-140)122(205)179-108(73(7)8)129
(212)181-110(75(10)15-2)131(214)174-96(60-80-34-20-17-21-35-80)125(208)182-111
(78(13)187)132(215)177-99(69-185)116(199)159-64-102(189)158-65-103(190)165-100
(70-186)126(209)167-89(41-28-54-154-137(146)147)120(203)175-97(134(217)218)62-
82-63-157-86-38-23-22-36-84(82)86)180-124(207)95(59-79-32-18-16-19-33-79)172-1
21(204)92(49-50-106(193)194)168-117(200)87(40-27-53-153-136(144)145)164-104(19
1)66-161-115(198)98(68-184)176-123(206)93(58-71(3)4)171-119(202)91(43-30-56-15
6-139(150)151)169-128(211)107(72(5)6)178-105(192)67-160-114(197)94(61-81-45-47
-83(188)48-46-81)173-127(210)101-44-31-57-183(101)133(216)77(12)163-112(195)76
(11)162-113(196)85(141)37-26-52-152-135(142)143/h16-23,32-36,38,45-48,63,71-78
,85,87-101,107-111,157,184-188H,14-15,24-31,37,39-44,49-62,64-70,140-141H2,1-1
3H3,(H,158,189)(H,159,199)(H,160,197)(H,161,198)(H,162,196)(H,163,195)(H,164,1
91)(H,165,190)(H,166,201)(H,167,209)(H,168,200)(H,169,211)(H,170,213)(H,171,20
2)(H,172,204)(H,173,210)(H,174,214)(H,175,203)(H,176,206)(H,177,215)(H,178,192
)(H,179,205)(H,180,207)(H,181,212)(H,182,208)(H,193,194)(H,217,218)(H4,142,143
,152)(H4,144,145,153)(H4,146,147,154)(H4,148,149,155)(H4,150,151,156)/t74-,75-
,76-,77-,78+,85-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-
,107-,108-,109-,110-,111-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UWSQLHRGKDYGIF-DMJOTEDISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -98, 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 "3066.6821297"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C139H220N44O35"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3067.5"
},
{
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(CCCCN)C(=O)NC(C(C)C)C(=
O)NC(C(C)CC)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)N
C(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)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](CCCNC(=N)N)C(=O)N[C@@H](CCCC
N)C(=O)N[C@@H](C(C)C)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](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C
CCNC(=N)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)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](CCCNC(=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]6CCCN6C(=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 { 13, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3065.6787749"
}
},
count {
heavy-atom 218,
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
}
}
}