PC-Compounds ::= {
{
id {
id cid 70617527
},
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
},
element {
cl,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
19,
20,
21,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
35,
35,
35
},
aid2 {
64,
18,
23,
57,
22,
27,
35,
27,
34,
63,
15,
18,
41,
17,
22,
45,
19,
20,
46,
13,
50,
51,
13,
14,
36,
37,
18,
38,
16,
20,
22,
23,
39,
19,
24,
21,
27,
40,
26,
42,
25,
43,
44,
47,
48,
28,
49,
30,
31,
29,
52,
29,
53,
54,
32,
55,
33,
56,
34,
58,
34,
59,
60,
61,
62
},
order {
single,
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 13,
above 11,
top 12,
bottom 18,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 23,
bottom 22,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 9,
top 21,
bottom 27,
below 40,
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
},
conformers {
{
x {
{ 58946, 10, -4 },
{ 41472, 10, -4 },
{ 5747, 10, -3 },
{ 77506, 10, -4 },
{ 100182, 10, -4 },
{ 87291, 10, -4 },
{ 125966, 10, -4 },
{ 57935, 10, -4 },
{ 73934, 10, -4 },
{ 32152, 10, -4 },
{ 51722, 10, -4 },
{ 35259, 10, -4 },
{ 45044, 10, -4 },
{ 32152, 10, -4 },
{ 61042, 10, -4 },
{ 2269, 10, -3 },
{ 83719, 10, -4 },
{ 4815, 10, -3 },
{ 2269, 10, -3 },
{ 37988, 10, -4 },
{ 86825, 10, -4 },
{ 70827, 10, -4 },
{ 54364, 10, -4 },
{ 1403, 10, -3 },
{ 9661, 10, -3 },
{ 1403, 10, -3 },
{ 90397, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 99717, 10, -4 },
{ 103289, 10, -4 },
{ 109502, 10, -4 },
{ 113074, 10, -4 },
{ 116181, 10, -4 },
{ 106861, 10, -4 },
{ 35053, 10, -4 },
{ 2912, 10, -3 },
{ 43118, 10, -4 },
{ 65183, 10, -4 },
{ 81793, 10, -4 },
{ 62076, 10, -4 },
{ 44188, 10, -4 },
{ 8662, 10, -3 },
{ 80687, 10, -4 },
{ 69793, 10, -4 },
{ 34078, 10, -4 },
{ 48894, 10, -4 },
{ 50538, 10, -4 },
{ 1403, 10, -3 },
{ 57789, 10, -4 },
{ 49796, 10, -4 },
{ 1403, 10, -3 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 95576, 10, -4 },
{ 101363, 10, -4 },
{ 5333, 10, -3 },
{ 111428, 10, -4 },
{ 117215, 10, -4 },
{ 102246, 10, -4 },
{ 111001, 10, -4 },
{ 111475, 10, -4 },
{ 127892, 10, -4 },
{ 68946, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 77746, 10, -4 },
{ 98819, 10, -4 },
{ 7649, 10, -3 },
{ 9012, 10, -3 },
{ 78552, 10, -4 },
{ 113254, 10, -4 },
{ 72366, 10, -4 },
{ 93438, 10, -4 },
{ 33136, 10, -4 },
{ 53355, 10, -4 },
{ 58736, 10, -4 },
{ 60798, 10, -4 },
{ 49231, 10, -4 },
{ 81871, 10, -4 },
{ 46184, 10, -4 },
{ 955, 10, -2 },
{ 70304, 10, -4 },
{ 36184, 10, -4 },
{ 41184, 10, -4 },
{ 105006, 10, -4 },
{ 83933, 10, -4 },
{ 89314, 10, -4 },
{ 51184, 10, -4 },
{ 107068, 10, -4 },
{ 31184, 10, -4 },
{ 88057, 10, -4 },
{ 46184, 10, -4 },
{ 36184, 10, -4 },
{ 116573, 10, -4 },
{ 99625, 10, -4 },
{ 118635, 10, -4 },
{ 101687, 10, -4 },
{ 111192, 10, -4 },
{ 82677, 10, -4 },
{ 64933, 10, -4 },
{ 5961, 10, -3 },
{ 54905, 10, -4 },
{ 77256, 10, -4 },
{ 89607, 10, -4 },
{ 67751, 10, -4 },
{ 41184, 10, -4 },
{ 111202, 10, -4 },
{ 105879, 10, -4 },
{ 98053, 10, -4 },
{ 27243, 10, -4 },
{ 92234, 10, -4 },
{ 84435, 10, -4 },
{ 57384, 10, -4 },
{ 54634, 10, -4 },
{ 47462, 10, -4 },
{ 24984, 10, -4 },
{ 49284, 10, -4 },
{ 33084, 10, -4 },
{ 121188, 10, -4 },
{ 93732, 10, -4 },
{ 103434, 10, -4 },
{ 124528, 10, -4 },
{ 97072, 10, -4 },
{ 78536, 10, -4 },
{ 78062, 10, -4 },
{ 86817, 10, -4 },
{ 119148, 10, -4 },
{ 0, 10, 0 }
},
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 {
10,
10,
13,
14,
14,
15,
16,
16,
17,
19,
24,
25,
25,
26,
28,
30,
31,
32,
33
},
aid2 {
19,
20,
11,
16,
20,
8,
19,
24,
9,
26,
28,
30,
31,
29,
29,
32,
33,
34,
34
}
}
}
}
}
},
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 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 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 '00000371E07BB8000400000000000000000000000001600000003060
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;hydrochloride"
},
{
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;hydrochloride"
},
{
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;hydroc
hloride"
},
{
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;hydrochloride"
},
{
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;hydrochloride"
},
{
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;hydrochloride"
},
{
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.ClH/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);1H/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 "WUICYBKSTSZAMZ-PSLBYKFTSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "504.1775624"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H29ClN4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "505.0"
},
{
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.Cl"
},
{
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.Cl"
},
{
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 "504.1775624"
}
},
count {
heavy-atom 35,
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 2,
tautomers -1
}
}
}