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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 {
annotation {
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wedge-down,
wedge-up,
wedge-down,
wedge-up,
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wedge-down,
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aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
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91,
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95,
102,
112,
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138,
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156,
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163,
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176,
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190,
191,
195,
205,
205,
206,
207,
208,
209
},
aid2 {
43,
42,
44,
48,
46,
45,
47,
49,
135,
136,
51,
52,
55,
53,
54,
61,
62,
21,
22,
67,
68,
73,
74,
84,
206,
207,
208,
209,
210,
210
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 637, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 50
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 51
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 120
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07FFE000000000000000000000000000000000000003000
00000000000000010000001E00100800000D3CE19806330E83C00600A80221D23800020000A020
000988818E08888B763E82993397700026F6139A9807BFDFA28E20000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S)-4-[[(2S,3S)-2-[3-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(
2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2
-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-guanidino-p
entanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-g
uanidino-pentanoyl]amino]-5-oxo-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-
5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]-[2-[2-[3-[[(1S,2S)-1-[[(1S
)-3-carboxy-1-[[(1S,2R)-1-[[(1S)-1-(carboxymethyl)-2-[[(1S)-1-carboxy-2-methyl
-propyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]propyl]carbam
oyl]-2-methyl-butyl]amino]-3-oxo-propoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]prop
anoylamino]-3-methyl-pentanoyl]amino]-5-[[(1S,2R)-1-[[(1S)-1-(carboxymethyl)-2
-[[(1S)-1-carboxy-2-methyl-propyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-prop
yl]amino]-5-oxo-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S)-4-[[(2S,3S)-2-[[3-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[
2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-5-ca
rbamimidamido-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-5-carbami
midamido-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1,5-dioxopent
yl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl]a
mino]-5-carbamimidamido-1-oxopentyl]-[2-[2-[3-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[
[(2S,3R)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxoprop
an-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methy
l-1-oxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]-1-oxo
propyl]amino]-3-methyl-1-oxopentyl]amino]-5-[[(2S,3R)-1-[[(2S)-3-carboxy-1-[[(
1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobut
an-2-yl]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S)-4-[[(2S,3S)-2-[3-[2-[2-[[(2S<
/I>)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2
-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)
-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-
5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidam
idopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-
carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimid
amidopentanoyl]-[2-[2-[3-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[
[(2S,3R)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-m
ethylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-
oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethy
l]amino]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-5-[[(2S,
3R)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]
amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic
acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S)-4-[[(2S,3S)-2-[3-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(
2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2
-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimida
midopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]
amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidami
dopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoy
l]-[2-[2-[3-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-3-carboxy-1-[[(1
S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobuta
n-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopro
poxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]
-5-[[(2S,3R)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo
propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S)-4-[[(2S,3S)-2-[3-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(
2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2-
[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-5-carbami
midamido-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamido-pent
anoyl]amino]-5-carbamimidamido-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amin
o]-5-carbamimidamido-pentanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-5-car
bamimidamido-pentanoyl]-[2-[2-[3-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S,3R)-1-[[(
2S)-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanyl-
1,4-bis(oxidanylidene)butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]
amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-pen
tan-2-yl]amino]-3-oxidanylidene-propoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propa
noylamino]-3-methyl-pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-3-methyl-1-
oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)bu
tan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-p
entanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S)-4-[[(2S,3S)-2-[3-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(
2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2
-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-guanidino-p
entanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-g
uanidino-pentanoyl]amino]-5-keto-pentanoyl]amino]-5-guanidino-pentanoyl]amino]
-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]-[2-[2-[3-[[(1S,2S)-1-[[(1
S)-3-carboxy-1-[[(1S,2R)-1-[[(1S)-1-(carboxymethyl)-2-[[(1S)-1-carboxy-2-methy
l-propyl]amino]-2-keto-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]propyl]carb
amoyl]-2-methyl-butyl]amino]-3-keto-propoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]p
ropanoylamino]-3-methyl-pentanoyl]amino]-5-[[(1S,2R)-1-[[(1S)-1-(carboxymethyl
)-2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-2-keto-ethyl]carbamoyl]-2-hydroxy-
propyl]amino]-5-keto-valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C126H221N43O41/c1-11-67(7)97(114(198)158-82(36-39
-91(177)178)110(194)167-99(69(9)170)116(200)161-85(62-93(181)182)112(196)165-9
5(65(3)4)119(203)204)163-88(174)41-53-207-57-59-209-55-51-169(52-56-210-60-58-
208-54-42-89(175)164-98(68(8)12-2)115(199)159-83(37-40-92(179)180)111(195)168-
100(70(10)171)117(201)162-86(63-94(183)184)113(197)166-96(66(5)6)120(205)206)1
18(202)84(30-22-50-148-126(141)142)160-108(192)80(29-21-49-147-125(139)140)155
-106(190)78(27-19-47-145-123(135)136)156-109(193)81(35-38-87(130)173)157-107(1
91)79(28-20-48-146-124(137)138)154-105(189)77(26-18-46-144-122(133)134)153-104
(188)76(24-14-16-44-128)152-103(187)75(23-13-15-43-127)151-102(186)74(25-17-45
-143-121(131)132)150-90(176)64-149-101(185)73(129)61-71-31-33-72(172)34-32-71/
h31-34,65-70,73-86,95-100,170-172H,11-30,35-64,127-129H2,1-10H3,(H2,130,173)(H
,149,185)(H,150,176)(H,151,186)(H,152,187)(H,153,188)(H,154,189)(H,155,190)(H,
156,193)(H,157,191)(H,158,198)(H,159,199)(H,160,192)(H,161,200)(H,162,201)(H,1
63,174)(H,164,175)(H,165,196)(H,166,197)(H,167,194)(H,168,195)(H,177,178)(H,17
9,180)(H,181,182)(H,183,184)(H,203,204)(H,205,206)(H4,131,132,143)(H4,133,134,
144)(H4,135,136,145)(H4,137,138,146)(H4,139,140,147)(H4,141,142,148)/t67-,68-,
69+,70+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,95-,96-,97-,98
-,99-,100-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "TUUJURFRXFAPHQ-HQKVCJTMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -194, 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 "2993.6563685"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C126H221N43O41"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2994.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=
O)NC(C(C)C)C(=O)O)NC(=O)CCOCCOCCN(CCOCCOCCC(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O
)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)O)C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC
(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)
N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)
O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H]
(C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CCOCCOCCN(CCOCCOCCC(
=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@
@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(
=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)
[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC
(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 142, 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 "2992.6530136"
}
},
count {
heavy-atom 210,
atom-chiral 24,
atom-chiral-def 24,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}