PC-Compounds ::= {
{
id {
id cid 70423301
},
atoms {
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,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
22,
22,
22,
23,
23,
23,
25,
25,
26,
26,
26,
27,
27,
28,
28,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
37,
37,
38,
38,
39,
39,
40,
41,
42,
42,
42,
43,
43,
44,
44,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59
},
aid2 {
21,
24,
29,
36,
48,
36,
40,
45,
98,
46,
101,
46,
16,
24,
66,
21,
22,
72,
19,
36,
77,
30,
31,
79,
29,
35,
40,
28,
86,
87,
17,
21,
60,
18,
61,
62,
23,
63,
64,
20,
24,
65,
25,
67,
68,
26,
29,
69,
28,
70,
71,
27,
31,
32,
73,
74,
30,
33,
75,
76,
34,
78,
37,
38,
39,
80,
41,
81,
46,
82,
83,
43,
84,
44,
85,
41,
88,
42,
89,
47,
90,
91,
45,
92,
45,
93,
49,
50,
51,
94,
95,
52,
96,
53,
97,
55,
56,
54,
99,
54,
100,
102,
57,
103,
58,
104,
59,
105,
59,
106,
107
},
order {
double,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 10,
top 17,
bottom 21,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 12,
top 20,
bottom 24,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 11,
top 26,
bottom 29,
below 69,
parity clockwise,
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,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107
},
conformers {
{
x {
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{ 86173, 10, -4 },
{ 58994, 10, -4 },
{ 96423, 10, -4 },
{ 92851, 10, -4 },
{ 71885, 10, -4 },
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{ 66137, 10, -4 },
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{ 2, 10, 0 },
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{ 103713, 10, -4 },
{ 124598, 10, -4 },
{ 114532, 10, -4 },
{ 135417, 10, -4 },
{ 130384, 10, -4 }
},
y {
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{ 225, 10, -4 },
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{ -10536, 10, -4 },
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{ -45239, 10, -4 },
{ 15111, 10, -4 },
{ -48286, 10, -4 },
{ -17979, 10, -4 },
{ 26679, 10, -4 },
{ -58286, 10, -4 },
{ -53286, 10, -4 },
{ 22554, 10, -4 },
{ -43286, 10, -4 },
{ -63286, 10, -4 },
{ 21298, 10, -4 },
{ -39052, 10, -4 },
{ 3206, 10, -3 },
{ 20492, 10, -4 },
{ -48286, 10, -4 },
{ 38246, 10, -4 },
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{ 40308, 10, -4 },
{ 39503, 10, -4 },
{ 27935, 10, -4 },
{ 3744, 10, -3 },
{ 2336, 10, -3 },
{ 49814, 10, -4 },
{ -44433, 10, -4 },
{ 51876, 10, -4 },
{ 57257, 10, -4 },
{ -51876, 10, -4 },
{ 61381, 10, -4 },
{ 66762, 10, -4 },
{ 68824, 10, -4 },
{ -61381, 10, -4 },
{ -49814, 10, -4 },
{ -68824, 10, -4 },
{ -57257, 10, -4 },
{ -66762, 10, -4 },
{ -11832, 10, -4 },
{ -1879, 10, -4 },
{ 597, 10, -4 },
{ -15875, 10, -4 },
{ -18351, 10, -4 },
{ -39564, 10, -4 },
{ -18001, 10, -4 },
{ -29537, 10, -4 },
{ -3486, 10, -3 },
{ 18452, 10, -4 },
{ -726, 10, -3 },
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{ 11009, 10, -4 },
{ 11835, 10, -4 },
{ 9359, 10, -4 },
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{ -23732, 10, -4 },
{ -47007, 10, -4 },
{ -53286, 10, -4 },
{ -67226, 10, -4 },
{ -37086, 10, -4 },
{ -69486, 10, -4 },
{ 18022, 10, -4 },
{ 15545, 10, -4 },
{ 33338, 10, -4 },
{ 14599, 10, -4 },
{ -20532, 10, -4 },
{ -10024, 10, -4 },
{ -45186, 10, -4 },
{ -61386, 10, -4 },
{ 34112, 10, -4 },
{ 39435, 10, -4 },
{ 45396, 10, -4 },
{ 26657, 10, -4 },
{ -41156, 10, -4 },
{ -3868, 10, -3 },
{ 47261, 10, -4 },
{ 55978, 10, -4 },
{ 43605, 10, -4 },
{ 6266, 10, -3 },
{ 71376, 10, -4 },
{ 34144, 10, -4 },
{ 74717, 10, -4 },
{ -6266, 10, -3 },
{ -4392, 10, -3 },
{ -74717, 10, -4 },
{ -55978, 10, -4 },
{ -71376, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
16,
19,
22,
25,
25,
27,
27,
30,
32,
32,
33,
34,
37,
38,
39,
43,
44,
47,
47,
49,
50,
51,
51,
52,
53,
55,
56,
57,
58
},
aid2 {
30,
31,
10,
12,
11,
27,
31,
30,
33,
34,
37,
38,
39,
41,
43,
44,
41,
45,
45,
49,
50,
52,
53,
55,
56,
54,
54,
57,
58,
59,
59
}
}
}
}
}
},
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 { 138, 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 10
},
{
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 7
},
{
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 21
},
{
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 '00000371F07FBC000000000000000000000000000001600000003060
C180000000005801F400001E00100800000C2CE19E063CCEF3C99600A80335F75C008280203122
2008D9A1BE6C990A66F2C2B5BB9C700864D631D8F80798C9E08EA0000000000200004000000000
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 "2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-(benzyloxycarbonylami
no)-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propan
oyl]-(2-phenylacetyl)amino]acetic 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 "2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-1-oxo
-2-(phenylmethoxycarbonylamino)propyl]amino]-1-oxohexyl]amino]-3-(4-hydroxyphe
nyl)-1-oxopropyl]-(1-oxo-2-phenylethyl)amino]acetic 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 "2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-
(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]
amino]-3-(4-hydroxyphenyl)propanoyl]-(2-phenylacetyl)amino]acetic 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 "2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(ph
enylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)pr
opanoyl]-(2-phenylacetyl)amino]acetic 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 "2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-3-(1H-indol-3-yl)-2-(p
henylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)p
ropanoyl]-(2-phenylethanoyl)amino]ethanoic 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 "2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-(benzyloxycarbonylami
no)-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propan
oyl]-(2-phenylacetyl)amino]acetic 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/C44H48N6O9/c45-22-10-9-17-36(47-42(56)37(25-32-26
-46-35-16-8-7-15-34(32)35)49-44(58)59-28-31-13-5-2-6-14-31)41(55)48-38(23-30-1
8-20-33(51)21-19-30)43(57)50(27-40(53)54)39(52)24-29-11-3-1-4-12-29/h1-8,11-16
,18-21,26,36-38,46,51H,9-10,17,22-25,27-28,45H2,(H,47,56)(H,48,55)(H,49,58)(H,
53,54)/t36-,37-,38-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YWJKOKOZYUJUEY-QXUSSCGESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 23, 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 "804.34827713"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C44H48N6O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "804.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)CC(=O)N(CC(=O)O)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)
C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)OCC5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)CC(=O)N(CC(=O)O)C(=O)[C@H](CC2=CC=C(C=C2)O)NC
(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OCC5=CC=CC=C5"
},
{
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 { 233, 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 "804.34827713"
}
},
count {
heavy-atom 59,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}