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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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tetrahedral {
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tetrahedral {
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},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wavy,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wavy,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wavy,
wedge-down,
wavy,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-down
},
aid1 {
79,
79,
80,
80,
83,
83,
84,
84,
87,
92,
94,
99,
100,
104,
106,
113,
117,
119,
121,
122,
135,
141,
142,
143,
147,
152,
153,
154,
156,
157,
160,
161,
162,
163,
164,
171,
173,
181,
185,
186,
187,
201,
210,
211,
223
},
aid2 {
210,
218,
211,
219,
215,
218,
216,
219,
230,
46,
95,
103,
98,
50,
108,
53,
52,
278,
128,
129,
138,
62,
148,
60,
159,
178,
68,
63,
66,
67,
167,
189,
344,
191,
346,
193,
195,
198,
207,
72,
76,
77,
215,
216,
85
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 784, 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 50
},
{
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 41
},
{
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 67
},
{
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 '00000371F07FFE00700000000000000000000000000162C580000000
0000000000000001E000001E04100800000D28E5D606AF9817C99208A80135F77C0080802DB112
B0015981B8704882781E60D9219440000EB602F041A19D49000E00000000000000000000000000
000000000000000000'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 "(2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[
[(1R,4S,7R,11R,14S,17R)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,
12S,15S,21S)-21-[[(2R)-6-amino-2-[[(3R,7R,13S)-3-[[(3R,6S,12S,15R)-15-[[(E)-2-
[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]but-2-enoyl]amino]-6-isobutyl-9-met
hylene-12-[(1S)-1-methylpropyl]-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyc
lohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicy
clo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-12-isobutyl-15,22-dimet
hyl-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-h
exazacyclodocosane-3-carbonyl]amino]-4-oxo-butanoyl]amino]-4-methylsulfanyl-bu
tanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-4,8,20-trimethyl-3,6,
12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-ca
rbonyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imida
zol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]prop-2-enoylamino]hexanoic
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 "(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-
[[[(1R,4S,7R,11R,14S,17R)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[[(3R,
9S,12S,15S,21S)-21-[[(2R)-6-amino-2-[[[(3R,7R,13S)-3-[[[(3R,6S,12S,15R)-15-[[(
E)-2-[[(2S,3S)-2-amino-3-methyl-1-oxopentyl]amino]-1-oxobut-2-enyl]amino]-12-[
(2S)-butan-2-yl]-9-methylene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,
10,13-tetrazacyclohexadec-3-yl]-oxomethyl]amino]-4-methyl-2,9,12-trioxo-5-thia
-1,8,11-triazabicyclo[11.3.0]hexadecan-7-yl]-oxomethyl]amino]-1-oxohexyl]amino
]-15,22-dimethyl-12-(2-methylpropyl)-9-[2-(methylthio)ethyl]-5,8,11,14,17,20-h
exaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocos-3-yl]-oxomethyl]amino]-1,4-diox
obutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxohexyl]amino]-14-(1H-imidaz
ol-5-ylmethyl)-4,8,20-trimethyl-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22
-pentazabicyclo[9.9.2]docosan-17-yl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]am
ino]-3-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-met
hyl-1-oxobutyl]amino]-1-oxoprop-2-enyl]amino]hexanoic 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 "(2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[
[(2S,3S)-2-[[(2S)-2-[[(1R,4S,7R,11R,14S,17R)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S)-21-
[[(2R)-6-amino-2-[[(3R,7R,13S)-3-[[(3R,6
S,12S,15R)-15-[[(E)-2-[[(2S,3S)-2-amino
-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-meth
ylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohex
adecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[1
1.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylp
ropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,1
9-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylb
utanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-4,8,20-trimet
hyl-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosa
ne-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1<
I>H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamin
o]hexanoic 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 "(2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[
[(1R,4S,7R,11R,14S,17R)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,
12S,15S,21S)-21-[[(2R)-6-amino-2-[[(3R,7R,13S)-3-[[(3R,6S,12S,15R)-15-[[(E)-2-
[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-
yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetra
zacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triaz
abicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-
(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,
10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methy
lsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-4,8,20-tri
methyl-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]doc
osane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-
(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]he
xanoic 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 "(2S)-6-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-
[[(1R,4S,7R,11R,14S,17R)-7-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(3R,
9S,12S,15S,21S)-21-[[(2R)-6-azanyl-2-[[(3R,7R,13S)-3-[[(3R,6S,12S,15R)-15-[[(E
)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-bu
tan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetrakis(oxidanylidene)-1
-thia-4,7,10,13-tetrazacyclohexadec-3-yl]carbonylamino]-4-methyl-2,9,12-tris(o
xidanylidene)-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecan-7-yl]carbonylamino]
hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5
,8,11,14,17,20-hexakis(oxidanylidene)-1-thia-4,7,10,13,16,19-hexazacyclodocos-
3-yl]carbonylamino]-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]
amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-4,8,20-trimethyl-3,6,12,15,2
1-pentakis(oxidanylidene)-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosa
n-17-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3
-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]prop-2-enoylamino]
hexanoic 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 "(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-
[[(1R,4S,7R,11R,14S,17R)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S
,12S,15S,21S)-21-[[(2R)-6-amino-2-[[(3R,7R,13S)-3-[[(3R,6S,12S,15R)-15-[[(E)-2
-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]but-2-enoyl]amino]-6-isobutyl-5,8,
11,14-tetraketo-9-methylene-12-[(1S)-1-methylpropyl]-1-thia-4,7,10,13-tetrazac
yclohexadecane-3-carbonyl]amino]-2,9,12-triketo-4-methyl-5-thia-1,8,11-triazab
icyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-12-isobutyl-5,8,11,1
4,17,20-hexaketo-15,22-dimethyl-9-[2-(methylthio)ethyl]-1-thia-4,7,10,13,16,19
-hexazacyclodocosane-3-carbonyl]amino]-4-keto-butanoyl]amino]-4-(methylthio)bu
tanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-3,6,12,15,21-pentaket
o-4,8,20-trimethyl-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-c
arbonyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imid
azol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]acryloyl]amino]hexanoic 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/C143H230N42O37S7/c1-24-69(11)105(148)135(213)162-
82(27-4)118(196)174-94-58-225-59-95(175-123(201)89(48-67(7)8)169-115(193)74(16
)158-138(216)107(70(12)25-2)180-132(94)210)133(211)184-112-79(21)229-61-96(160
-104(190)56-152-134(212)100-38-34-44-185(100)142(112)220)128(206)164-84(36-29-
32-42-145)120(198)182-109-76(18)226-60-97(161-103(189)55-151-117(195)85(39-45-
223-22)165-122(200)88(47-66(5)6)168-113(191)72(14)156-102(188)54-153-136(109)2
14)129(207)171-92(51-101(147)187)125(203)166-86(40-46-224-23)119(197)163-83(35
-28-31-41-144)121(199)183-110-77(19)228-63-99-130(208)170-90(49-80-52-149-64-1
54-80)124(202)176-98(62-227-78(20)111(141(219)177-99)181-116(194)75(17)159-140
(110)218)131(209)173-93(57-186)127(205)179-108(71(13)26-3)139(217)172-91(50-81
-53-150-65-155-81)126(204)178-106(68(9)10)137(215)157-73(15)114(192)167-87(143
(221)222)37-30-33-43-146/h27,52-53,64-72,75-79,83-100,105-112,186H,15-16,24-26
,28-51,54-63,144-146,148H2,1-14,17-23H3,(H2,147,187)(H,149,154)(H,150,155)(H,1
51,195)(H,152,212)(H,153,214)(H,156,188)(H,157,215)(H,158,216)(H,159,218)(H,16
0,190)(H,161,189)(H,162,213)(H,163,197)(H,164,206)(H,165,200)(H,166,203)(H,167
,192)(H,168,191)(H,169,193)(H,170,208)(H,171,207)(H,172,217)(H,173,209)(H,174,
196)(H,175,201)(H,176,202)(H,177,219)(H,178,204)(H,179,205)(H,180,210)(H,181,1
94)(H,182,198)(H,183,199)(H,184,211)(H,221,222)/b82-27+/t69-,70-,71-,72-,75-,7
6?,77?,78?,79?,83-,84+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-
,99-,100-,105-,106-,107-,108-,109+,110-,111-,112-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NVNLLIYOARQCIX-ILAIHEEGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -61, 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 "3352.5485595"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C143H230N42O37S7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3354.1"
},
{
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)C1C(=O)NC(=C)C(=O)NC(C(=O)NC(CSCC(C(=O)N1)NC(=O)C(=C
C)NC(=O)C(C(C)CC)N)C(=O)NC2C(SCC(NC(=O)CNC(=O)C3CCCN3C2=O)C(=O)NC(CCCCN)C(=O)N
C4C(SCC(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC4=O)C)CC(C)C)CCSC)C(=O)NC(CC(=
O)N)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC5C(SCC6C(=O)NC(C(=O)NC(CSC(C(C(=O)N6)NC(
=O)C(NC5=O)C)C)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(CC7=CN=CN7)C(=O)NC(C(C)C)C(=O
)NC(=C)C(=O)NC(CCCCN)C(=O)O)CC8=CN=CN8)C)C)C)CC(C)C"
},
{
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]1C(=O)NC(=C)C(=O)N[C@H](C(=O)N[C@@H](CSC[C@
@H](C(=O)N1)NC(=O)/C(=C\C)/NC(=O)[C@H]([C@@H](C)CC)N)C(=O)N[C@H]2C(SC[C@H](NC(
=O)CNC(=O)[C@@H]3CCCN3C2=O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]4C(SC[C@H](NC(=O)CNC(
=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC4=O)C)CC(C)C)CCSC)C(=O)N[C@@H](CC
(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]5C(SC[C@H]6C(=O)N[C@H](C
(=O)N[C@@H](CSC([C@@H](C(=O)N6)NC(=O)[C@@H](NC5=O)C)C)C(=O)N[C@@H](CO)C(=O)N[C
@@H]([C@@H](C)CC)C(=O)N[C@@H](CC7=CN=CN7)C(=O)N[C@@H](C(C)C)C(=O)NC(=C)C(=O)N[
C@@H](CCCCN)C(=O)O)CC8=CN=CN8)C)C)C)CC(C)C"
},
{
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 { 139, 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 "3351.5452046"
}
},
count {
heavy-atom 229,
atom-chiral 35,
atom-chiral-def 31,
atom-chiral-undef 4,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}