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},
stereo {
tetrahedral {
center 109,
above 56,
top 111,
bottom 123,
below 290,
parity any,
type tetrahedral
},
tetrahedral {
center 110,
above 55,
top 117,
bottom 125,
below 291,
parity any,
type tetrahedral
},
tetrahedral {
center 112,
above 54,
top 120,
bottom 124,
below 294,
parity any,
type tetrahedral
},
tetrahedral {
center 113,
above 57,
top 119,
bottom 129,
below 295,
parity any,
type tetrahedral
},
tetrahedral {
center 114,
above 116,
top 130,
bottom 138,
below 296,
parity any,
type tetrahedral
},
tetrahedral {
center 116,
above 59,
top 114,
bottom 135,
below 298,
parity any,
type tetrahedral
},
tetrahedral {
center 118,
above 58,
top 121,
bottom 142,
below 301,
parity any,
type tetrahedral
},
tetrahedral {
center 122,
above 61,
top 131,
bottom 134,
below 308,
parity any,
type tetrahedral
},
tetrahedral {
center 133,
above 60,
top 148,
bottom 149,
below 325,
parity any,
type tetrahedral
},
tetrahedral {
center 136,
above 62,
top 137,
bottom 161,
below 326,
parity any,
type tetrahedral
},
tetrahedral {
center 143,
above 64,
top 154,
bottom 158,
below 341,
parity any,
type tetrahedral
},
tetrahedral {
center 147,
above 65,
top 152,
bottom 162,
below 347,
parity any,
type tetrahedral
},
tetrahedral {
center 150,
above 67,
top 157,
bottom 165,
below 350,
parity any,
type tetrahedral
},
tetrahedral {
center 151,
above 63,
top 164,
bottom 174,
below 351,
parity any,
type tetrahedral
},
tetrahedral {
center 169,
above 71,
top 175,
bottom 176,
below 380,
parity any,
type tetrahedral
},
tetrahedral {
center 171,
above 66,
top 182,
bottom 189,
below 382,
parity any,
type tetrahedral
},
tetrahedral {
center 184,
above 70,
top 199,
bottom 200,
below 410,
parity any,
type tetrahedral
},
tetrahedral {
center 188,
above 76,
top 187,
bottom 208,
below 416,
parity any,
type tetrahedral
},
tetrahedral {
center 190,
above 77,
top 193,
bottom 202,
below 417,
parity any,
type tetrahedral
},
tetrahedral {
center 192,
above 75,
top 196,
bottom 212,
below 420,
parity any,
type tetrahedral
},
tetrahedral {
center 195,
above 74,
top 210,
bottom 213,
below 424,
parity any,
type tetrahedral
},
tetrahedral {
center 204,
above 82,
top 207,
bottom 211,
below 437,
parity any,
type tetrahedral
},
tetrahedral {
center 214,
above 86,
top 220,
bottom 230,
below 445,
parity any,
type tetrahedral
},
tetrahedral {
center 218,
above 80,
top 232,
bottom 234,
below 454,
parity any,
type tetrahedral
},
tetrahedral {
center 219,
above 87,
top 221,
bottom 237,
below 455,
parity any,
type tetrahedral
},
tetrahedral {
center 222,
above 84,
top 225,
bottom 243,
below 460,
parity any,
type tetrahedral
},
tetrahedral {
center 223,
above 81,
top 235,
bottom 244,
below 461,
parity any,
type tetrahedral
},
tetrahedral {
center 233,
above 90,
top 239,
bottom 249,
below 480,
parity any,
type tetrahedral
},
tetrahedral {
center 236,
above 92,
top 240,
bottom 253,
below 490,
parity any,
type tetrahedral
},
tetrahedral {
center 238,
above 89,
top 259,
bottom 260,
below 492,
parity any,
type tetrahedral
},
tetrahedral {
center 241,
above 91,
top 248,
bottom 265,
below 496,
parity any,
type tetrahedral
},
tetrahedral {
center 258,
above 98,
top 242,
bottom 270,
below 523,
parity any,
type tetrahedral
},
tetrahedral {
center 262,
above 95,
top 271,
bottom 274,
below 530,
parity any,
type tetrahedral
},
tetrahedral {
center 278,
above 104,
top 282,
bottom 283,
below 559,
parity any,
type tetrahedral
}
},
coords {
{
type {
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},
charge 0,
props {
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urn {
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{
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value fval { 974, 10, 1 }
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value binary '00000371F07FFE00600000000000000000000000000162C58B003060
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value sval "4-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[4-amin
o-2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amin
o]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-carboxy-butanoyl]amin
o]-3-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-
4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxo-bu
tanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-imid
azol-4-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-h
ydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-[[1-[[1-[[1-[[2-[[1
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oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carb
amoyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]carbamoyl]pentyl
]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-y
lmethyl)-2-oxo-ethyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-2-methyl-propyl]ca
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{
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value sval "4-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[4-amin
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xohexyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]am
ino]-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-(methylthio)-1-oxobu
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[1-[[1-[[1-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]am
ino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]ami
no]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-o
xopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimi
damido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-
yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobut
an-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid"
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urn {
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value sval "4-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[4-amin
o-2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino
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-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methy
lsulfanylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobuta
noyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-
imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3
-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[1-[[1-[[1-[[1-[[1
-[[1-[[6-amino-1-[[6-amino-1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-carbo
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ohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]a
mino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-
yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-c
arbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid"
},
{
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value sval "4-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[4-amin
o-2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino
]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3
-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methy
lsulfanylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]am
ino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-4-yl)
propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropan
oyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[[1-[[6-amino
-1-[[6-amino-1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-carboxy-2-phenyleth
yl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]ami
no]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-diox
opentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-
oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxop
entan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobut
an-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-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 "2021.10.14"
},
value sval "4-[[2-[[2-[[4-azanyl-2-[[2-[[2-[[6-azanyl-2-[2-[[2-[[4-aza
nyl-2-[[2-[[2-[[2-[[5-azanyl-2-[[2-[[2-[[2-[[2-[(2-azanyl-3-oxidanyl-propanoyl
)amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanyl-5-oxid
anylidene-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl
]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-imida
zol-4-yl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]a
mino]ethanoylamino]hexanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-meth
yl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino
]-4-methylsulfanyl-butanoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[[1-[[6-azanyl-1-[[6-
azanyl-1-[[1-[[5-azanyl-1-[[1-[[1-[[1-[[4-azanyl-1,4-bis(oxidanylidene)-1-[(1-
oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl)amino]butan-2-yl]amino]-3-(1H-im
idazol-4-yl)-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan
-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1,5-bis(oxidan
ylidene)pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxida
nylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-5-carbamimidamido
-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino
]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanyl-1,5-bis(oxid
anylidene)pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-carb
amimidamido-1-oxidanylidene-pentan-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 "2021.10.14"
},
value sval "4-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[4-amin
o-2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amin
o]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-carboxy-butanoyl]amin
o]-3-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino]-4-methyl-pentanoyl]amino]
-4-(methylthio)butanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-keto-but
anoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-imida
zol-4-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-keto-butanoyl]amino]-3-h
ydroxy-propanoyl]amino]-4-(methylthio)butanoyl]amino]-5-[[1-[[1-[[1-[[2-[[1-[[
1-[[5-amino-1-[[5-amino-1-[[1-[[4-amino-1-[[2-[[1-[[2-[[3-amino-1-[(1-carboxy-
2-phenyl-ethyl)carbamoyl]-3-keto-propyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-ke
to-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-(carboxymethyl)-2-keto-ethyl]carb
amoyl]-4-keto-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]carbamoyl]penty
l]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-
ylmethyl)-2-keto-ethyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-2-methyl-propyl]
carbamoyl]-4-guanidino-butyl]amino]-5-keto-valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C181H291N55O51S2/c1-21-96(18)146(236-160(267)114(
48-53-141(250)251)212-174(281)132(84-239)232-177(284)143(93(12)13)233-147(254)
103(185)82-237)178(285)216-111(45-50-134(187)241)155(262)219-119(65-90(6)7)163
(270)213-116(55-62-289-20)158(265)224-124(71-100-79-196-86-203-100)167(274)226
-126(73-135(188)242)169(276)217-117(63-88(2)3)148(255)201-81-138(245)205-105(3
9-27-30-56-182)149(256)223-123(70-99-78-195-85-202-99)166(273)221-121(67-92(10
)11)164(271)225-128(75-137(190)244)171(278)231-131(83-238)173(280)214-115(54-6
1-288-19)157(264)210-112(46-51-139(246)247)153(260)208-109(43-34-60-199-181(19
3)194)159(266)234-144(94(14)15)175(282)215-113(47-52-140(248)249)156(263)222-1
22(69-98-77-200-104-38-26-25-37-102(98)104)165(272)220-120(66-91(8)9)161(268)2
09-108(42-33-59-198-180(191)192)151(258)206-106(40-28-31-57-183)150(257)207-10
7(41-29-32-58-184)152(259)218-118(64-89(4)5)162(269)211-110(44-49-133(186)240)
154(261)228-129(76-142(252)253)172(279)235-145(95(16)17)176(283)229-125(72-101
-80-197-87-204-101)168(275)227-127(74-136(189)243)170(277)230-130(179(286)287)
68-97-35-23-22-24-36-97/h22-26,35-38,77-80,85-96,103,105-132,143-146,200,237-2
39H,21,27-34,39-76,81-84,182-185H2,1-20H3,(H2,186,240)(H2,187,241)(H2,188,242)
(H2,189,243)(H2,190,244)(H,195,202)(H,196,203)(H,197,204)(H,201,255)(H,205,245
)(H,206,258)(H,207,257)(H,208,260)(H,209,268)(H,210,264)(H,211,269)(H,212,281)
(H,213,270)(H,214,280)(H,215,282)(H,216,285)(H,217,276)(H,218,259)(H,219,262)(
H,220,272)(H,221,273)(H,222,263)(H,223,256)(H,224,265)(H,225,271)(H,226,274)(H
,227,275)(H,228,261)(H,229,283)(H,230,277)(H,231,278)(H,232,284)(H,233,254)(H,
234,266)(H,235,279)(H,236,267)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,2
86,287)(H4,191,192,198)(H4,193,194,199)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OGBMKVWORPGQRR-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -187, 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 "4116.1342973"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C181H291N55O51S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "4118"
},
{
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)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)
NC(CC1=CNC=N1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC2=
CNC=N2)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O
)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)
C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C
(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC5=CNC=N5)C(=O)NC(CC(=O
)N)C(=O)NC(CC6=CC=CC=C6)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O
)C(CO)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)
NC(CC1=CNC=N1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC2=
CNC=N2)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O
)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)
C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C
(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC5=CNC=N5)C(=O)NC(CC(=O
)N)C(=O)NC(CC6=CC=CC=C6)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O
)C(CO)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 18, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "4115.1309424"
}
},
count {
heavy-atom 289,
atom-chiral 34,
atom-chiral-def 0,
atom-chiral-undef 34,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}