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},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
79,
79,
84,
90,
91,
96,
96,
97,
98,
99,
102,
103,
107,
108,
116,
120,
121,
122,
124,
125,
126,
135,
141,
142,
148,
157,
160,
161,
162,
162,
165,
165,
168,
170,
172,
173,
177,
178,
182,
183,
184,
187,
188,
195,
202,
206,
210,
210,
211,
212,
212,
216,
221,
222,
223
},
aid2 {
216,
217,
88,
39,
38,
98,
99,
41,
102,
103,
105,
105,
43,
42,
44,
133,
47,
46,
140,
48,
49,
50,
51,
53,
56,
54,
58,
59,
172,
173,
177,
178,
20,
63,
183,
184,
187,
188,
64,
189,
189,
191,
191,
66,
75,
74,
212,
217,
78,
216,
221,
222,
223,
224,
224
}
}
}
}
}
},
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 { 731, 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 53
},
{
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 107
},
{
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)-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-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1S)
-1-[[(1S,2S)-1-[[(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1S)-2-[[(1S)-1-[[2-[[2-[[(1S)-
2-[[(1S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-4-guanidino-buty
l]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]c
arbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-
hydroxy-propyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methy
l-propyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2
-methyl-butyl]amino]-2-oxo-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-[[(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-[[(2S,3S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-
[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[2-[[(2S)-1-[[(2
S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopen
tan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl
]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-
oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-y
l]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2
-yl]amino]-3-methyl-1-oxopentan-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-[[(2S,3S)-1-[
[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,
3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2
S)-5-carbamimidamido-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carbamimida
mido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopenta
n-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]a
mino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-ox
obutan-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-y
l]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-o
xopentanoic 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-[[(2S,3S)-1-[[(2S)-5-carbamimidam
ido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-car
bamimidamido-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-oxopentan-2-yl]amino]-3-hydroxy-
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-methyl-1-oxopentan-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-[[(2S,3S)-1-[[(2S)-5-car
bamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(
2S)-5-carbamimidamido-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-p
entan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanyliden
e-ethyl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-pentan-2-yl]amino]
-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-buta
n-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-methyl-1-oxidanyli
dene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanyli
dene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanyl
idene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-5-oxidany
lidene-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-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S,2S)-1-[
[(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1S)-2-[[(1S)-1-[[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]carbamoyl]-4-guanidin
o-butyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-ke
to-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-
methyl-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-k
eto-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/C142H225N47O36/c1-15-74(9)110(132(220)176-90(41-2
8-54-159-140(150)151)119(207)168-77(12)114(202)185-109(73(7)8)131(219)187-111(
75(10)16-2)133(221)180-97(60-81-34-21-18-22-35-81)126(214)188-112(79(14)193)13
4(222)183-101(70-192)128(216)172-88(39-26-52-157-138(146)147)116(204)164-64-10
3(195)163-65-104(196)171-100(69-191)127(215)173-91(42-29-55-160-141(152)153)12
2(210)181-98(136(224)225)62-83-63-162-87-38-24-23-36-85(83)87)186-125(213)96(5
9-80-32-19-17-20-33-80)178-123(211)93(49-50-107(199)200)174-120(208)89(40-27-5
3-158-139(148)149)170-105(197)66-166-118(206)99(68-190)182-124(212)94(58-71(3)
4)177-121(209)92(43-30-56-161-142(154)155)175-130(218)108(72(5)6)184-106(198)6
7-165-117(205)95(61-82-45-47-84(194)48-46-82)179-129(217)102-44-31-57-189(102)
135(223)78(13)169-113(201)76(11)167-115(203)86(143)37-25-51-156-137(144)145/h1
7-24,32-36,38,45-48,63,71-79,86,88-102,108-112,162,190-194H,15-16,25-31,37,39-
44,49-62,64-70,143H2,1-14H3,(H,163,195)(H,164,204)(H,165,205)(H,166,206)(H,167
,203)(H,168,207)(H,169,201)(H,170,197)(H,171,196)(H,172,216)(H,173,215)(H,174,
208)(H,175,218)(H,176,220)(H,177,209)(H,178,211)(H,179,217)(H,180,221)(H,181,2
10)(H,182,212)(H,183,222)(H,184,198)(H,185,202)(H,186,213)(H,187,219)(H,188,21
4)(H,199,200)(H,224,225)(H4,144,145,156)(H4,146,147,157)(H4,148,149,158)(H4,15
0,151,159)(H4,152,153,160)(H4,154,155,161)/t74-,75-,76-,77-,78-,79+,86-,88-,89
-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,108-,109-,110-,111-,1
12-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DKOCVCGXDRCNQD-MKHRAEQFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -83, 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 "3165.7253915"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C142H225N47O36"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3166.6"
},
{
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(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)NC(CCCNC(=N)N)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(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)C
6CCCN6C(=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](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)N[C@@H](CCCNC(=N)N)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](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 { 137, 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 "3164.7220367"
}
},
count {
heavy-atom 225,
atom-chiral 27,
atom-chiral-def 27,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}