PC-Compounds ::= {
{
id {
id cid 70423478
},
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,
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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
},
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,
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,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
41,
42,
42,
43,
43,
45,
45,
47,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58
},
aid2 {
21,
24,
29,
35,
47,
35,
41,
44,
95,
46,
98,
46,
16,
24,
65,
21,
22,
71,
19,
35,
76,
30,
31,
78,
29,
39,
41,
28,
84,
85,
17,
21,
59,
18,
60,
61,
23,
62,
63,
20,
24,
64,
25,
66,
67,
26,
29,
68,
28,
69,
70,
27,
31,
32,
72,
73,
30,
33,
74,
75,
34,
77,
36,
37,
38,
79,
40,
80,
42,
81,
43,
82,
40,
83,
46,
86,
87,
88,
45,
44,
89,
44,
90,
48,
49,
50,
91,
92,
51,
93,
52,
94,
54,
55,
53,
96,
53,
97,
99,
56,
100,
57,
101,
58,
102,
58,
103,
104
},
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,
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 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 12,
top 20,
bottom 24,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 11,
top 26,
bottom 29,
below 68,
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
},
conformers {
{
x {
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{ 86173, 10, -4 },
{ 58994, 10, -4 },
{ 96423, 10, -4 },
{ 92851, 10, -4 },
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{ 26067, 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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{ 3319, 10, -4 },
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{ -42145, 10, -4 },
{ 18205, 10, -4 },
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{ -14886, 10, -4 },
{ 29772, 10, -4 },
{ -55193, 10, -4 },
{ -50193, 10, -4 },
{ 25648, 10, -4 },
{ -40193, 10, -4 },
{ -60193, 10, -4 },
{ -35959, 10, -4 },
{ 35153, 10, -4 },
{ 23586, 10, -4 },
{ -45193, 10, -4 },
{ 24391, 10, -4 },
{ -55193, 10, -4 },
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{ 31028, 10, -4 },
{ 40534, 10, -4 },
{ 48783, 10, -4 },
{ 26453, 10, -4 },
{ -41339, 10, -4 },
{ 4672, 10, -3 },
{ 58288, 10, -4 },
{ -48783, 10, -4 },
{ 54163, 10, -4 },
{ 65731, 10, -4 },
{ 63668, 10, -4 },
{ -58288, 10, -4 },
{ -4672, 10, -3 },
{ -65731, 10, -4 },
{ -54163, 10, -4 },
{ -63668, 10, -4 },
{ -8739, 10, -4 },
{ 1214, 10, -4 },
{ 369, 10, -3 },
{ -12782, 10, -4 },
{ -15258, 10, -4 },
{ -36471, 10, -4 },
{ -14908, 10, -4 },
{ -26443, 10, -4 },
{ -31766, 10, -4 },
{ 21545, 10, -4 },
{ -4167, 10, -4 },
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{ 14102, 10, -4 },
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{ 36431, 10, -4 },
{ 17692, 10, -4 },
{ -42092, 10, -4 },
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{ 21115, 10, -4 },
{ 18639, 10, -4 },
{ -58292, 10, -4 },
{ 48489, 10, -4 },
{ 2975, 10, -3 },
{ -38063, 10, -4 },
{ -35587, 10, -4 },
{ 40827, 10, -4 },
{ 59566, 10, -4 },
{ 46698, 10, -4 },
{ 52885, 10, -4 },
{ 71624, 10, -4 },
{ 37237, 10, -4 },
{ 68283, 10, -4 },
{ -59566, 10, -4 },
{ -40827, 10, -4 },
{ -71624, 10, -4 },
{ -52885, 10, -4 },
{ -68283, 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,
36,
37,
38,
42,
43,
45,
45,
48,
49,
50,
50,
51,
52,
54,
55,
56,
57
},
aid2 {
30,
31,
10,
12,
11,
27,
31,
30,
33,
34,
36,
37,
38,
40,
42,
43,
40,
44,
44,
48,
49,
51,
52,
54,
55,
53,
53,
56,
57,
58,
58
}
}
}
}
}
},
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 { 136, 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 20
},
{
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
C180000000005801F400001E00100800000C2CE19E063CCEF3C99600A80335F75C008280203522
2008D9A1BE6CD90A66F2C2B5BB9C710864D631D8F98798C9E08EA0000000000200004000000000
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]-benzoyl-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]-benzoylamino]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]-benzoylamino]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]-benzoylamino]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]-(phenylcarbonyl)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]-benzoyl-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/C43H46N6O9/c44-22-10-9-17-35(46-40(54)36(24-31-25
-45-34-16-8-7-15-33(31)34)48-43(57)58-27-29-11-3-1-4-12-29)39(53)47-37(23-28-1
8-20-32(50)21-19-28)42(56)49(26-38(51)52)41(55)30-13-5-2-6-14-30/h1-8,11-16,18
-21,25,35-37,45,50H,9-10,17,22-24,26-27,44H2,(H,46,54)(H,47,53)(H,48,57)(H,51,
52)/t35-,36-,37-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XLSMRFGLUIFYRH-FSEITFBQSA-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 "790.33262707"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C43H46N6O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "790.9"
},
{
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)COC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCCCN)C(
=O)NC(CC4=CC=C(C=C4)O)C(=O)N(CC(=O)O)C(=O)C5=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)COC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H
](CCCCN)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N(CC(=O)O)C(=O)C5=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 "790.33262707"
}
},
count {
heavy-atom 58,
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
}
}
}