PC-Compounds ::= {
{
id {
id cid 71530370
},
atoms {
aid {
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2,
3,
4,
5,
6,
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8,
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186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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n,
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bonds {
aid1 {
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3,
4,
5,
5,
6,
7,
8,
9,
10,
11,
12,
13,
13,
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38,
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39,
39,
39,
40,
40,
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42,
42,
43,
43,
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46,
46,
46,
47,
47,
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48,
48,
48,
49,
49,
49,
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73,
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73,
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86,
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90,
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91,
91,
92,
92,
93,
93,
94,
94,
95,
95,
96,
96,
97,
98,
98,
98,
99,
99,
100,
100
},
aid2 {
77,
188,
36,
37,
41,
44,
146,
44,
45,
53,
55,
58,
71,
72,
81,
98,
75,
81,
89,
101,
201,
32,
35,
36,
37,
40,
110,
38,
41,
113,
42,
58,
125,
47,
53,
128,
45,
62,
129,
49,
71,
140,
55,
59,
141,
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75,
158,
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66,
159,
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89,
170,
72,
84,
171,
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184,
185,
87,
189,
190,
33,
37,
102,
34,
103,
104,
35,
105,
106,
107,
108,
38,
39,
109,
44,
111,
112,
43,
45,
114,
42,
46,
115,
116,
117,
118,
51,
119,
120,
48,
55,
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52,
56,
122,
50,
53,
123,
54,
61,
124,
60,
64,
65,
126,
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69,
130,
131,
132,
133,
134,
58,
67,
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63,
72,
136,
66,
76,
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138,
139,
77,
81,
142,
68,
143,
144,
145,
147,
148,
149,
80,
79,
150,
151,
78,
152,
153,
154,
155,
156,
73,
75,
157,
74,
85,
86,
160,
82,
161,
83,
162,
163,
164,
87,
165,
166,
91,
92,
88,
167,
90,
168,
169,
88,
174,
89,
172,
173,
175,
176,
177,
178,
179,
180,
181,
182,
183,
95,
96,
93,
186,
94,
187,
97,
191,
97,
192,
99,
193,
100,
194,
195,
196,
197,
198,
101,
199,
101,
200
},
order {
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single,
double,
double,
double,
single,
single,
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
single,
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single,
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single,
single,
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single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 32,
above 18,
top 33,
bottom 37,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 20,
top 39,
bottom 36,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 19,
top 43,
bottom 45,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 21,
top 46,
bottom 41,
below 115,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 22,
top 48,
bottom 55,
below 121,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 47,
top 56,
bottom 52,
below 122,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 24,
top 50,
bottom 53,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 49,
top 61,
bottom 54,
below 124,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 26,
top 67,
bottom 58,
below 135,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 25,
top 63,
bottom 72,
below 136,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 23,
top 77,
bottom 81,
below 142,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 28,
top 73,
bottom 75,
below 157,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 30,
top 82,
bottom 71,
below 161,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
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71,
72,
73,
74,
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78,
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82,
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85,
86,
87,
88,
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92,
93,
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96,
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98,
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100,
101,
102,
103,
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105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
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120,
121,
122,
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125,
126,
127,
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135,
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185,
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188,
189,
190,
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192,
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194,
195,
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198,
199,
200,
201
},
conformers {
{
x {
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{ 4026, 10, -3 },
{ 2, 10, 0 }
},
y {
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style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
27,
27,
32,
38,
40,
42,
47,
48,
49,
50,
51,
51,
57,
59,
60,
60,
62,
66,
70,
74,
76,
79,
79,
80,
83,
90,
90,
91,
92,
93,
94,
95,
96,
99,
100
},
aid2 {
64,
66,
37,
20,
19,
21,
22,
56,
24,
61,
60,
64,
26,
25,
66,
76,
23,
80,
28,
30,
83,
91,
92,
88,
88,
95,
96,
93,
94,
97,
97,
99,
100,
101,
101
}
}
}
}
}
},
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 { 279, 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 19
},
{
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 16
},
{
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 41
},
{
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 '00000371F07FFE00400000000000000000000000000162C000003060
C000000000005801F400001E04100800000D2CC5DE06BECEF3C99604A80335F75C008280203122
2008D9A1BE6C980A66FAC291B395700866D611D8D807BFC9E08EA0000000000200004000000000
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 "(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(
2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-meth
yl-pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-me
thyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amin
o]-4-[(2S)-2-[[(1S)-2-[[(1R)-2-methoxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-
methyl-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-butanoic 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 "(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(
2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-m
ethyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxoet
hyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-indol-
3-yl)-1-oxopropyl]amino]-4-[(2S)-2-[[[(2S)-1-[[(2R)-3-mercapto-1-methoxy-1-oxo
propan-2-yl]amino]-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-oxobut
anoic 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 "(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S
)-2-[[2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentan
oyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutano
yl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-
[(2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-
2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic 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 "(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(
2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-meth
ylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-meth
ylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4
-[(2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopro
pan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic 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 "(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-6-azanyl-2-[[(
2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-met
hyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]ethanoylamino]-3-
methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]am
ino]-4-[(2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxidanylidene-3-sulfanyl-propan-2-y
l]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxidanyliden
e-butanoic 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 "(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(
2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-meth
yl-pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-me
thyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amin
o]-4-keto-4-[(2S)-2-[[(1S)-2-keto-2-[[(1R)-2-keto-1-(mercaptomethyl)-2-methoxy
-ethyl]amino]-1-methyl-ethyl]carbamoyl]pyrrolidino]butyric 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/C70H100N14O16S/c1-9-39(5)58(83-68(97)59(40(6)10-2
)82-61(90)47(72)31-43-25-27-45(85)28-26-43)67(96)76-49(23-16-17-29-71)62(91)74
-36-55(86)81-57(38(3)4)66(95)78-50(32-42-19-12-11-13-20-42)63(92)77-51(33-44-3
5-73-48-22-15-14-21-46(44)48)64(93)79-52(34-56(87)88)69(98)84-30-18-24-54(84)6
5(94)75-41(7)60(89)80-53(37-101)70(99)100-8/h11-15,19-22,25-28,35,38-41,47,49-
54,57-59,73,85,101H,9-10,16-18,23-24,29-34,36-37,71-72H2,1-8H3,(H,74,91)(H,75,
94)(H,76,96)(H,77,92)(H,78,95)(H,79,93)(H,80,89)(H,81,86)(H,82,90)(H,83,97)(H,
87,88)/t39-,40-,41-,47-,49-,50-,51-,52-,53-,54-,57-,58-,59-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UQKJIPWKPZCSOM-HSTUXEOUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 11, 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 "1424.71624433"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C70H100N14O16S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1425.7"
},
{
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(C(C)CC)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(C)C)
C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)O)C(=O)N4CCCC4C(
=O)NC(C)C(=O)NC(CS)C(=O)OC)NC(=O)C(CC5=CC=C(C=C5)O)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]([C@@H](C)CC)C(=O)N[C@@H](CCC
CN)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=C
C=CC=C32)C(=O)N[C@@H](CC(=O)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C
(=O)OC)NC(=O)[C@H](CC5=CC=C(C=C5)O)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 { 464, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1424.71624433"
}
},
count {
heavy-atom 101,
atom-chiral 13,
atom-chiral-def 13,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}