PC-Compounds ::= {
{
id {
id cid 18664816
},
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
},
element {
o,
o,
o,
o,
o,
o,
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,
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,
2,
3,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
18,
19,
20,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
34,
34,
34
},
aid2 {
17,
22,
56,
21,
26,
34,
26,
33,
62,
14,
17,
40,
16,
21,
44,
18,
19,
45,
12,
49,
50,
12,
13,
35,
36,
17,
37,
15,
19,
21,
22,
38,
18,
23,
20,
26,
39,
25,
43,
24,
41,
42,
46,
47,
27,
48,
29,
30,
28,
51,
28,
52,
53,
31,
54,
32,
55,
33,
57,
33,
58,
59,
60,
61
},
order {
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 10,
top 11,
bottom 17,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 22,
bottom 21,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 8,
top 20,
bottom 26,
below 39,
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
},
conformers {
{
x {
{ 56103, 10, -4 },
{ 72101, 10, -4 },
{ 92136, 10, -4 },
{ 114813, 10, -4 },
{ 101921, 10, -4 },
{ 140596, 10, -4 },
{ 72566, 10, -4 },
{ 88564, 10, -4 },
{ 46783, 10, -4 },
{ 66353, 10, -4 },
{ 49889, 10, -4 },
{ 59674, 10, -4 },
{ 46783, 10, -4 },
{ 75673, 10, -4 },
{ 3732, 10, -3 },
{ 98349, 10, -4 },
{ 62781, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 101456, 10, -4 },
{ 85458, 10, -4 },
{ 68994, 10, -4 },
{ 2866, 10, -3 },
{ 111241, 10, -4 },
{ 2866, 10, -3 },
{ 105028, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 114348, 10, -4 },
{ 11792, 10, -3 },
{ 124133, 10, -4 },
{ 127705, 10, -4 },
{ 130811, 10, -4 },
{ 121491, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 57748, 10, -4 },
{ 69606, 10, -4 },
{ 96423, 10, -4 },
{ 76707, 10, -4 },
{ 10125, 10, -3 },
{ 95318, 10, -4 },
{ 58819, 10, -4 },
{ 84424, 10, -4 },
{ 48709, 10, -4 },
{ 63525, 10, -4 },
{ 65169, 10, -4 },
{ 2866, 10, -3 },
{ 7242, 10, -3 },
{ 64427, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 110207, 10, -4 },
{ 115993, 10, -4 },
{ 6796, 10, -3 },
{ 126059, 10, -4 },
{ 131845, 10, -4 },
{ 116877, 10, -4 },
{ 125632, 10, -4 },
{ 126106, 10, -4 },
{ 142522, 10, -4 }
},
y {
{ 4551, 10, -4 },
{ 25624, 10, -4 },
{ 3295, 10, -4 },
{ 16924, 10, -4 },
{ 5357, 10, -4 },
{ 40059, 10, -4 },
{ -83, 10, -3 },
{ 20243, 10, -4 },
{ -40059, 10, -4 },
{ -1984, 10, -3 },
{ -14459, 10, -4 },
{ -12397, 10, -4 },
{ -23964, 10, -4 },
{ 8676, 10, -4 },
{ -27012, 10, -4 },
{ 22305, 10, -4 },
{ -2892, 10, -4 },
{ -37012, 10, -4 },
{ -32012, 10, -4 },
{ 3181, 10, -3 },
{ 10738, 10, -4 },
{ 16119, 10, -4 },
{ -22012, 10, -4 },
{ 33872, 10, -4 },
{ -42012, 10, -4 },
{ 14862, 10, -4 },
{ -27012, 10, -4 },
{ -37012, 10, -4 },
{ 43378, 10, -4 },
{ 2643, 10, -3 },
{ 4544, 10, -3 },
{ 28492, 10, -4 },
{ 37997, 10, -4 },
{ 9481, 10, -4 },
{ -8263, 10, -4 },
{ -13586, 10, -4 },
{ -1829, 10, -3 },
{ 7397, 10, -4 },
{ 16412, 10, -4 },
{ -5444, 10, -4 },
{ 38007, 10, -4 },
{ 32684, 10, -4 },
{ -32012, 10, -4 },
{ 24858, 10, -4 },
{ -45952, 10, -4 },
{ 19039, 10, -4 },
{ 1124, 10, -3 },
{ -15812, 10, -4 },
{ -18562, 10, -4 },
{ -25733, 10, -4 },
{ -48212, 10, -4 },
{ -23912, 10, -4 },
{ -40112, 10, -4 },
{ 47992, 10, -4 },
{ 20536, 10, -4 },
{ 30238, 10, -4 },
{ 51333, 10, -4 },
{ 23877, 10, -4 },
{ 5341, 10, -4 },
{ 4867, 10, -4 },
{ 13622, 10, -4 },
{ 45952, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
12,
13,
13,
14,
15,
15,
16,
18,
23,
24,
24,
25,
27,
29,
30,
31,
32
},
aid2 {
18,
19,
10,
15,
19,
7,
18,
23,
8,
25,
27,
29,
30,
28,
28,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 699, 10, 0 }
},
{
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 11
},
{
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 '00000371E07BB8000000000000000000000000000001600000003060
0000000000005801F400001E00100800000C2CE19E063ECEF2C99600A80335F75C008280203122
2008D9A1BE6C980A76F6C291B395700866F611D8D80798C9E08EA0000000000200004000000000
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 "methyl
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-pr
opanoyl]amino]-3-(4-hydroxyphenyl)propanoate"
},
{
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)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxoprop
yl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid
methyl 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 "methyl
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)p
ropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate"
},
{
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 "methyl
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypro
panoyl]amino]-3-(4-hydroxyphenyl)propanoate"
},
{
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 "methyl
(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-
propanoyl]amino]-3-(4-hydroxyphenyl)propanoate"
},
{
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)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]
amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid methyl
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/C24H28N4O6/c1-34-24(33)20(10-14-6-8-16(30)9-7-14)
27-23(32)21(13-29)28-22(31)18(25)11-15-12-26-19-5-3-2-4-17(15)19/h2-9,12,18,20
-21,26,29-30H,10-11,13,25H2,1H3,(H,27,32)(H,28,31)/t18-,20-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LDIMQSIQMCXFBG-JBACZVJFSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 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 "468.20088463"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H28N4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "468.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)NC(=O)C(CC2=CNC3=CC=CC
=C32)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC
2=CNC3=CC=CC=C32)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 { 167, 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 "468.20088463"
}
},
count {
heavy-atom 34,
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
}
}
}