PC-Compounds ::= {
{
id {
id cid 25100543
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
9,
9,
10,
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,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
26,
26,
28,
28,
28,
29,
30,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
41,
42,
43,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
52,
52,
53,
53,
55,
56,
56,
57,
57
},
aid2 {
25,
27,
31,
44,
91,
43,
44,
50,
95,
51,
54,
96,
55,
57,
101,
20,
25,
62,
22,
31,
66,
29,
30,
70,
27,
34,
71,
28,
43,
74,
49,
55,
90,
51,
92,
93,
56,
99,
100,
21,
27,
58,
23,
59,
60,
24,
25,
61,
26,
30,
33,
63,
64,
29,
35,
31,
32,
65,
36,
67,
37,
68,
69,
40,
41,
38,
44,
72,
39,
73,
42,
75,
45,
46,
51,
76,
77,
42,
78,
47,
79,
48,
80,
81,
49,
52,
82,
53,
83,
50,
84,
50,
85,
86,
87,
54,
88,
54,
89,
56,
57,
94,
97,
98
},
order {
double,
double,
double,
single,
single,
double,
double,
single,
single,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 12,
top 21,
bottom 27,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 13,
top 24,
bottom 25,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 16,
top 32,
bottom 31,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 15,
top 38,
bottom 44,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 19,
top 57,
bottom 55,
below 94,
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,
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
},
conformers {
{
x {
{ 63496, 10, -4 },
{ 80425, 10, -4 },
{ 56818, 10, -4 },
{ 116458, 10, -4 },
{ 39889, 10, -4 },
{ 112886, 10, -4 },
{ 98599, 10, -4 },
{ 113352, 10, -4 },
{ 31034, 10, -4 },
{ 58994, 10, -4 },
{ 26067, 10, -4 },
{ 79959, 10, -4 },
{ 69709, 10, -4 },
{ 63961, 10, -4 },
{ 93316, 10, -4 },
{ 56352, 10, -4 },
{ 46102, 10, -4 },
{ 10046, 10, -3 },
{ 45637, 10, -4 },
{ 76853, 10, -4 },
{ 67068, 10, -4 },
{ 76388, 10, -4 },
{ 63961, 10, -4 },
{ 86173, 10, -4 },
{ 73281, 10, -4 },
{ 54499, 10, -4 },
{ 83531, 10, -4 },
{ 53246, 10, -4 },
{ 54499, 10, -4 },
{ 69797, 10, -4 },
{ 59924, 10, -4 },
{ 43461, 10, -4 },
{ 89279, 10, -4 },
{ 99995, 10, -4 },
{ 45839, 10, -4 },
{ 45839, 10, -4 },
{ 40354, 10, -4 },
{ 96888, 10, -4 },
{ 37178, 10, -4 },
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{ 49674, 10, -4 },
{ 10978, 10, -3 },
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{ 47032, 10, -4 },
{ 85708, 10, -4 },
{ 102171, 10, -4 },
{ 5278, 10, -3 },
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{ 27462, 10, -4 },
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{ 70321, 10, -4 },
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{ 59312, 10, -4 },
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{ 75997, 10, -4 },
{ 43255, 10, -4 },
{ 37322, 10, -4 },
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{ 40035, 10, -4 },
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{ 3839, 10, -3 },
{ 104666, 10, -4 },
{ 24967, 10, -4 },
{ 27482, 10, -4 },
{ 35058, 10, -4 },
{ 41496, 10, -4 },
{ 51704, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -15289, 10, -4 },
{ -47123, 10, -4 },
{ -7846, 10, -4 },
{ -4838, 10, -3 },
{ 23988, 10, -4 },
{ -31431, 10, -4 },
{ 36362, 10, -4 },
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{ 54566, 10, -4 },
{ 65328, 10, -4 },
{ -2067, 10, -3 },
{ 3722, 10, -4 },
{ -57837, 10, -4 },
{ -35556, 10, -4 },
{ 18608, 10, -4 },
{ 42999, 10, -4 },
{ -69452, 10, -4 },
{ 69452, 10, -4 },
{ -30175, 10, -4 },
{ -32237, 10, -4 },
{ -3722, 10, -4 },
{ -41742, 10, -4 },
{ -1659, 10, -4 },
{ -13227, 10, -4 },
{ -4479, 10, -3 },
{ -37618, 10, -4 },
{ 9102, 10, -4 },
{ -5479, 10, -3 },
{ -4979, 10, -3 },
{ 1659, 10, -4 },
{ 704, 10, -3 },
{ 7846, 10, -4 },
{ -42999, 10, -4 },
{ -3979, 10, -3 },
{ -5979, 10, -3 },
{ -2465, 10, -4 },
{ -52504, 10, -4 },
{ -4479, 10, -3 },
{ 15289, 10, -4 },
{ 9908, 10, -4 },
{ -5479, 10, -3 },
{ 26051, 10, -4 },
{ -40937, 10, -4 },
{ -4527, 10, -4 },
{ -9908, 10, -4 },
{ 24794, 10, -4 },
{ 19413, 10, -4 },
{ 35556, 10, -4 },
{ 26856, 10, -4 },
{ -59947, 10, -4 },
{ -14032, 10, -4 },
{ -19413, 10, -4 },
{ -21476, 10, -4 },
{ 52504, 10, -4 },
{ 59947, 10, -4 },
{ 57885, 10, -4 },
{ -28896, 10, -4 },
{ -2604, 10, -3 },
{ -31364, 10, -4 },
{ -5, 10, -1 },
{ -19391, 10, -4 },
{ -7856, 10, -4 },
{ -2533, 10, -4 },
{ 10381, 10, -4 },
{ 9615, 10, -4 },
{ -4979, 10, -3 },
{ 13237, 10, -4 },
{ 7914, 10, -4 },
{ -6373, 10, -3 },
{ -29662, 10, -4 },
{ -37106, 10, -4 },
{ -3359, 10, -3 },
{ 19886, 10, -4 },
{ -6599, 10, -3 },
{ -49584, 10, -4 },
{ -57383, 10, -4 },
{ -4169, 10, -3 },
{ 1401, 10, -3 },
{ 5293, 10, -4 },
{ -5789, 10, -3 },
{ 87, 10, -4 },
{ -863, 10, -3 },
{ 29409, 10, -4 },
{ 20692, 10, -4 },
{ 32636, 10, -4 },
{ 40435, 10, -4 },
{ -15311, 10, -4 },
{ -24028, 10, -4 },
{ 4172, 10, -3 },
{ -47101, 10, -4 },
{ -74067, 10, -4 },
{ -70731, 10, -4 },
{ 64562, 10, -4 },
{ 3764, 10, -3 },
{ -32259, 10, -4 },
{ 54608, 10, -4 },
{ 52132, 10, -4 },
{ 74067, 10, -4 },
{ 70731, 10, -4 },
{ 64049, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down
},
aid1 {
14,
14,
20,
22,
23,
23,
26,
26,
28,
29,
33,
33,
34,
35,
36,
37,
37,
39,
40,
41,
45,
46,
47,
48,
52,
53,
56
},
aid2 {
29,
30,
12,
13,
26,
30,
29,
35,
16,
36,
40,
41,
15,
39,
42,
45,
46,
42,
47,
48,
52,
53,
50,
50,
54,
54,
19
}
}
}
}
}
},
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 { 14, 10, 2 }
},
{
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 12
},
{
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 12
},
{
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 '00000371F07FFC000000000000000000000000000001600000003060
C000000000005801F400001E00100800000C2CE19E063CCEF2C99200A80335F75C008280203122
2008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFC9E08EA0000000000200004000000000
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 "(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-ami
no-3-hydroxy-propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]
-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-b
utanoic 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)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-ami
no-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopro
pyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropy
l]amino]-4-oxobutanoic 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)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2
S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3
-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1
H-indol-3-yl)propanoyl]amino]-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 "(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-ami
no-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-
3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobut
anoic 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)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-aza
nyl-3-oxidanyl-propanoyl]amino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]ami
no]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-ox
idanylidene-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 "(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-ami
no-3-hydroxy-propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]
-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-keto-
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/C38H44N8O11/c39-26(19-47)34(52)42-18-33(51)43-28(
13-20-5-9-23(48)10-6-20)35(53)44-29(14-21-7-11-24(49)12-8-21)36(54)45-30(37(55
)46-31(38(56)57)16-32(40)50)15-22-17-41-27-4-2-1-3-25(22)27/h1-12,17,26,28-31,
41,47-49H,13-16,18-19,39H2,(H2,40,50)(H,42,52)(H,43,51)(H,44,53)(H,45,54)(H,46
,55)(H,56,57)/t26-,28-,29-,30-,31-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FANYWVCATXECKU-PZBSVLGOSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -33, 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 "788.31295425"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C38H44N8O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "788.8"
},
{
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=C2C(=C1)C(=CN2)CC(C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC3
=CC=C(C=C3)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)CNC(=O)C(CO)N"
},
{
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=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N
C(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)CNC(=O)[C@H](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 "2021.05.07"
},
value fval { 328, 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 "788.31295425"
}
},
count {
heavy-atom 57,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}