PC-Compounds ::= {
{
id {
id cid 70685570
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
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,
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,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
20,
21,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
37,
37,
38,
38,
39,
39,
40,
40,
41,
42,
43,
43,
43,
43,
44,
44,
44,
46,
46,
46
},
aid2 {
19,
22,
26,
35,
72,
36,
40,
45,
45,
13,
19,
51,
16,
26,
55,
20,
21,
56,
22,
67,
68,
36,
37,
71,
14,
22,
47,
15,
48,
49,
17,
21,
18,
19,
50,
20,
24,
23,
52,
53,
25,
54,
30,
31,
28,
57,
29,
58,
27,
32,
59,
60,
29,
61,
62,
33,
63,
34,
64,
36,
65,
66,
35,
69,
35,
70,
38,
39,
41,
73,
42,
74,
41,
42,
75,
76,
44,
45,
77,
78,
46,
79,
80,
81,
82,
83
},
order {
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 8,
top 14,
bottom 22,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 9,
top 18,
bottom 19,
below 50,
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
},
conformers {
{
x {
{ 11614, 10, -3 },
{ 133068, 10, -4 },
{ 109461, 10, -4 },
{ 151243, 10, -4 },
{ 92532, 10, -4 },
{ 52927, 10, -4 },
{ 40035, 10, -4 },
{ 132603, 10, -4 },
{ 122353, 10, -4 },
{ 116605, 10, -4 },
{ 14596, 10, -3 },
{ 79641, 10, -4 },
{ 129496, 10, -4 },
{ 119711, 10, -4 },
{ 116605, 10, -4 },
{ 129031, 10, -4 },
{ 107143, 10, -4 },
{ 138816, 10, -4 },
{ 125925, 10, -4 },
{ 107143, 10, -4 },
{ 122441, 10, -4 },
{ 136175, 10, -4 },
{ 141923, 10, -4 },
{ 98482, 10, -4 },
{ 98482, 10, -4 },
{ 112568, 10, -4 },
{ 105889, 10, -4 },
{ 89822, 10, -4 },
{ 89822, 10, -4 },
{ 135244, 10, -4 },
{ 151708, 10, -4 },
{ 96104, 10, -4 },
{ 138351, 10, -4 },
{ 154815, 10, -4 },
{ 148136, 10, -4 },
{ 89426, 10, -4 },
{ 72962, 10, -4 },
{ 76069, 10, -4 },
{ 63177, 10, -4 },
{ 59605, 10, -4 },
{ 6939, 10, -3 },
{ 56499, 10, -4 },
{ 36464, 10, -4 },
{ 26678, 10, -4 },
{ 43142, 10, -4 },
{ 2, 10, 0 },
{ 125356, 10, -4 },
{ 119506, 10, -4 },
{ 113573, 10, -4 },
{ 130957, 10, -4 },
{ 13867, 10, -3 },
{ 139022, 10, -4 },
{ 144954, 10, -4 },
{ 128641, 10, -4 },
{ 124279, 10, -4 },
{ 118531, 10, -4 },
{ 98482, 10, -4 },
{ 98482, 10, -4 },
{ 111153, 10, -4 },
{ 103577, 10, -4 },
{ 84453, 10, -4 },
{ 84453, 10, -4 },
{ 129178, 10, -4 },
{ 155849, 10, -4 },
{ 90841, 10, -4 },
{ 98417, 10, -4 },
{ 150101, 10, -4 },
{ 147886, 10, -4 },
{ 13421, 10, -3 },
{ 160881, 10, -4 },
{ 77715, 10, -4 },
{ 15731, 10, -3 },
{ 82136, 10, -4 },
{ 61251, 10, -4 },
{ 71317, 10, -4 },
{ 50432, 10, -4 },
{ 41727, 10, -4 },
{ 34151, 10, -4 },
{ 21415, 10, -4 },
{ 28991, 10, -4 },
{ 24615, 10, -4 },
{ 15859, 10, -4 },
{ 15385, 10, -4 }
},
y {
{ -9901, 10, -4 },
{ -41735, 10, -4 },
{ -2458, 10, -4 },
{ 41749, 10, -4 },
{ 29376, 10, -4 },
{ 47581, 10, -4 },
{ 36013, 10, -4 },
{ -15282, 10, -4 },
{ 9109, 10, -4 },
{ -52449, 10, -4 },
{ -30168, 10, -4 },
{ 17809, 10, -4 },
{ -24787, 10, -4 },
{ -26849, 10, -4 },
{ -36355, 10, -4 },
{ 1666, 10, -4 },
{ -39402, 10, -4 },
{ 3728, 10, -4 },
{ -7839, 10, -4 },
{ -49402, 10, -4 },
{ -44402, 10, -4 },
{ -3223, 10, -3 },
{ 13234, 10, -4 },
{ -34402, 10, -4 },
{ -54402, 10, -4 },
{ 7047, 10, -4 },
{ 1449, 10, -3 },
{ -39402, 10, -4 },
{ -49402, 10, -4 },
{ 20677, 10, -4 },
{ 15296, 10, -4 },
{ 12428, 10, -4 },
{ 30182, 10, -4 },
{ 24801, 10, -4 },
{ 32244, 10, -4 },
{ 19871, 10, -4 },
{ 25252, 10, -4 },
{ 34757, 10, -4 },
{ 2319, 10, -3 },
{ 40138, 10, -4 },
{ 422, 10, -2 },
{ 30633, 10, -4 },
{ 52962, 10, -4 },
{ 50899, 10, -4 },
{ 45519, 10, -4 },
{ 58342, 10, -4 },
{ -20173, 10, -4 },
{ -20653, 10, -4 },
{ -25976, 10, -4 },
{ 7559, 10, -4 },
{ -14003, 10, -4 },
{ -2468, 10, -4 },
{ 2855, 10, -4 },
{ -44402, 10, -4 },
{ 15002, 10, -4 },
{ -58342, 10, -4 },
{ -28202, 10, -4 },
{ -60602, 10, -4 },
{ 17766, 10, -4 },
{ 20243, 10, -4 },
{ -36302, 10, -4 },
{ -52502, 10, -4 },
{ 19398, 10, -4 },
{ 10681, 10, -4 },
{ 9152, 10, -4 },
{ 6675, 10, -4 },
{ -34783, 10, -4 },
{ -24275, 10, -4 },
{ 34796, 10, -4 },
{ 2608, 10, -3 },
{ 11916, 10, -4 },
{ 43028, 10, -4 },
{ 36036, 10, -4 },
{ 17296, 10, -4 },
{ 48093, 10, -4 },
{ 29354, 10, -4 },
{ 56238, 10, -4 },
{ 58714, 10, -4 },
{ 47623, 10, -4 },
{ 45147, 10, -4 },
{ 62483, 10, -4 },
{ 62957, 10, -4 },
{ 54202, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
13,
15,
15,
16,
17,
17,
20,
23,
23,
24,
25,
28,
30,
31,
33,
34,
37,
37,
38,
39,
40,
40
},
aid2 {
20,
21,
8,
17,
21,
9,
20,
24,
25,
30,
31,
28,
29,
29,
33,
34,
35,
35,
38,
39,
41,
42,
41,
42
}
}
}
}
}
},
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 { 104, 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 7
},
{
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 6
},
{
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 16
},
{
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 '00000371F07FB8000000000000000000000000000001600000003060
C000000000005801F400001E00100800000C2CC19E043ECEF2C99600A80335F75C008288203122
2008D9A1BE6C980C66F2C6B1BB967A28E4D611C8F807BDC9E08EA0400000000200004080000000
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 "[4-[[4-[[(1S)-2-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-o
xo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butanoyl]
amino]phenyl] butanoate"
},
{
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 "butanoic acid
[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4
-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutyl]amino]phenyl] ester"
},
{
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 "[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-
indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino
]-4-oxobutanoyl]amino]phenyl] butanoate"
},
{
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 "[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxoprop
an-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino
]phenyl] butanoate"
},
{
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 "[4-[[4-[[(2S)-1-[[(2S)-1-azanyl-3-(1H-indol-3-yl)-1-oxidan
ylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]ami
no]-4-oxidanylidene-butanoyl]amino]phenyl] butanoate"
},
{
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 "butyric acid
[4-[[4-[[(1S)-2-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-1-
(4-hydroxybenzyl)-2-keto-ethyl]amino]-4-keto-butanoyl]amino]phenyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C34H37N5O7/c1-2-5-32(43)46-25-14-10-23(11-15-25)3
7-30(41)16-17-31(42)38-29(18-21-8-12-24(40)13-9-21)34(45)39-28(33(35)44)19-22-
20-36-27-7-4-3-6-26(22)27/h3-4,6-15,20,28-29,36,40H,2,5,16-19H2,1H3,(H2,35,44)
(H,37,41)(H,38,42)(H,39,45)/t28-,29-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WQIYLWMERSDMCX-VMPREFPWSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 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 "627.26929854"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H37N5O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "627.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(=O)OC1=CC=C(C=C1)NC(=O)CCC(=O)NC(CC2=CC=C(C=C2)O)C(=O
)NC(CC3=CNC4=CC=CC=C43)C(=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 "CCCC(=O)OC1=CC=C(C=C1)NC(=O)CCC(=O)N[C@@H](CC2=CC=C(C=C2)O
)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=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 { 193, 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 "627.26929854"
}
},
count {
heavy-atom 46,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}