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style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
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wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
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aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
48,
48,
71,
76,
80,
86,
91,
92,
96,
100,
102,
105,
108,
109,
110,
111,
112,
119,
122,
122,
123,
128,
129,
129,
133,
140,
141,
149,
150,
151,
157,
162,
168,
176,
178,
186,
187,
188
},
aid2 {
137,
141,
77,
34,
33,
35,
37,
99,
38,
7,
39,
40,
11,
41,
43,
42,
125,
45,
129,
137,
44,
46,
141,
149,
49,
47,
157,
162,
51,
50,
164,
164,
52,
57,
56,
60,
195,
64
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 63, 10, 2 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 37
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 41
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371F07FFE00000000000000000000000000000162C000003000
0000000000005801F000001E00100800000D3CE19E063FC0F3C99200A80335777400828020B102
2009D9A1B864988A70F6C099B194600862B602D8C8071C8BC08E80000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2
-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-
[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-p
entanoyl]amino]acetyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl
-pentanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]a
mino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-4-methy
l-pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methyl-pentanoyl]a
mino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)pr
opanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]
amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-oxo-pentanoyl]amino]penta
nediamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2
-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-
[[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino
-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[(2-amino-1-oxoethyl)amino]-3-me
thyl-1-oxopentyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobut
yl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxobutyl]am
ino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobu
tyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]a
mino]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amin
o]-3-hydroxy-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-methyl-
1-oxopentyl]amino]-1-oxohexyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1-ox
ohexyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1,5-dioxopentyl]amino]penta
nediamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2
S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S
)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S
)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)
-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-a
mino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S<
/I>)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]a
mino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methyl
butanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybut
anoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propa
noyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropano
yl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hex
anoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamid
opentanoyl]amino]-5-oxopentanoyl]amino]pentanediamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2
-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-
[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpe
ntanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpe
ntanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]
-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentan
oyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-m
ethylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]ami
no]-3-methylpentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]h
exanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]pentaned
iamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)
-2-[[(2S)-6-azanyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)
-2-[[(2S)-1-[(2S)-2-[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azan
yl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S,3S)-2-(2-azanylethanoylamino)-3-methy
l-pentanoyl]amino]ethanoylamino]propanoyl]amino]-3-methyl-butanoyl]amino]-4-me
thyl-pentanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentano
yl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-
4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-4-methyl-pen
tanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-indo
l-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]-5-carbamimida
mido-pentanoyl]amino]hexanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-5-oxid
anylidene-pentanoyl]amino]pentanediamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2
-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-
[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-(glycylamino)-3-methyl-pentanoyl]
amino]acetyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoy
l]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-h
ydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-4-methyl-pentano
yl]prolyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]
amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-p
entanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-5-g
uanidino-pentanoyl]amino]-5-keto-pentanoyl]amino]glutaramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C131H229N39O31/c1-23-71(16)102(163-97(176)60-135)
122(194)146-62-98(177)148-74(19)109(181)164-100(69(12)13)124(196)160-88(55-65(
4)5)116(188)155-84(41-30-33-51-134)115(187)165-101(70(14)15)125(197)161-90(57-
67(8)9)118(190)168-106(77(22)173)128(200)169-105(76(21)172)123(195)147-63-99(1
78)150-92(58-68(10)11)129(201)170-54-36-44-94(170)121(193)149-75(20)108(180)15
8-89(56-66(6)7)117(189)166-104(73(18)25-3)127(199)162-93(64-171)120(192)159-91
(59-78-61-145-80-38-27-26-37-79(78)80)119(191)167-103(72(17)24-2)126(198)157-8
3(40-29-32-50-133)111(183)154-85(42-34-52-143-130(139)140)112(184)152-82(39-28
-31-49-132)110(182)153-86(43-35-53-144-131(141)142)113(185)156-87(46-48-96(137
)175)114(186)151-81(107(138)179)45-47-95(136)174/h26-27,37-38,61,65-77,81-94,1
00-106,145,171-173H,23-25,28-36,39-60,62-64,132-135H2,1-22H3,(H2,136,174)(H2,1
37,175)(H2,138,179)(H,146,194)(H,147,195)(H,148,177)(H,149,193)(H,150,178)(H,1
51,186)(H,152,184)(H,153,182)(H,154,183)(H,155,188)(H,156,185)(H,157,198)(H,15
8,180)(H,159,192)(H,160,196)(H,161,197)(H,162,199)(H,163,176)(H,164,181)(H,165
,187)(H,166,189)(H,167,191)(H,168,190)(H,169,200)(H4,139,140,143)(H4,141,142,1
44)/t71-,72-,73-,74-,75-,76+,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,9
2-,93-,94-,100-,101-,102-,103-,104-,105-,106-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VDXZNPDIRNWWCW-JFTDCZMZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -27, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "2845.7575265"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C131H229N39O31"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "2846.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O
)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NCC(=O
)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O
)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC
(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)CN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)
C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)
C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=
O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)
N[C@@H](CO)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@
H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(
=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N)NC(=O)CN"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 115, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "2844.7541717"
}
},
count {
heavy-atom 201,
atom-chiral 28,
atom-chiral-def 28,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}