PC-Compounds ::= {
{
id {
id cid 70484924
},
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
},
element {
cl,
o,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
17,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
24,
25,
25,
26,
26,
27,
27,
28,
28
},
aid2 {
51,
16,
22,
49,
23,
48,
23,
29,
50,
14,
16,
37,
15,
18,
38,
11,
40,
41,
11,
12,
30,
31,
16,
32,
13,
18,
15,
19,
17,
23,
33,
21,
20,
34,
35,
36,
22,
39,
25,
26,
24,
42,
24,
43,
27,
44,
28,
45,
29,
46,
29,
47
},
order {
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 9,
top 10,
bottom 16,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 17,
bottom 23,
below 33,
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
},
conformers {
{
x {
{ 45776, 10, -4 },
{ 50132, 10, -4 },
{ 5369, 10, -4 },
{ 6613, 10, -3 },
{ 53239, 10, -4 },
{ 91914, 10, -4 },
{ 66596, 10, -4 },
{ 40812, 10, -4 },
{ 60382, 10, -4 },
{ 43919, 10, -4 },
{ 53704, 10, -4 },
{ 40812, 10, -4 },
{ 3135, 10, -3 },
{ 69702, 10, -4 },
{ 3135, 10, -3 },
{ 56811, 10, -4 },
{ 79487, 10, -4 },
{ 46648, 10, -4 },
{ 2269, 10, -3 },
{ 82594, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 63024, 10, -4 },
{ 1403, 10, -3 },
{ 92379, 10, -4 },
{ 75916, 10, -4 },
{ 95486, 10, -4 },
{ 79022, 10, -4 },
{ 88807, 10, -4 },
{ 43713, 10, -4 },
{ 37781, 10, -4 },
{ 59771, 10, -4 },
{ 63636, 10, -4 },
{ 79693, 10, -4 },
{ 85626, 10, -4 },
{ 52848, 10, -4 },
{ 70736, 10, -4 },
{ 42738, 10, -4 },
{ 2269, 10, -3 },
{ 66449, 10, -4 },
{ 58456, 10, -4 },
{ 2269, 10, -3 },
{ 866, 10, -3 },
{ 9652, 10, -3 },
{ 69849, 10, -4 },
{ 101552, 10, -4 },
{ 74882, 10, -4 },
{ 6199, 10, -3 },
{ 0, 10, 0 },
{ 97981, 10, -4 },
{ 55776, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 77743, 10, -4 },
{ 5118, 10, -3 },
{ 98816, 10, -4 },
{ 87248, 10, -4 },
{ 121951, 10, -4 },
{ 72362, 10, -4 },
{ 33133, 10, -4 },
{ 53352, 10, -4 },
{ 58733, 10, -4 },
{ 60795, 10, -4 },
{ 49228, 10, -4 },
{ 4618, 10, -3 },
{ 81868, 10, -4 },
{ 3618, 10, -3 },
{ 703, 10, -2 },
{ 8393, 10, -3 },
{ 4118, 10, -3 },
{ 5118, 10, -3 },
{ 93435, 10, -4 },
{ 3118, 10, -3 },
{ 4618, 10, -3 },
{ 89311, 10, -4 },
{ 3618, 10, -3 },
{ 95497, 10, -4 },
{ 100878, 10, -4 },
{ 105002, 10, -4 },
{ 110383, 10, -4 },
{ 112445, 10, -4 },
{ 64929, 10, -4 },
{ 59606, 10, -4 },
{ 62074, 10, -4 },
{ 80589, 10, -4 },
{ 77733, 10, -4 },
{ 83056, 10, -4 },
{ 4118, 10, -3 },
{ 67748, 10, -4 },
{ 2724, 10, -3 },
{ 5738, 10, -3 },
{ 5463, 10, -3 },
{ 47459, 10, -4 },
{ 2498, 10, -3 },
{ 3308, 10, -3 },
{ 90882, 10, -4 },
{ 99599, 10, -4 },
{ 106281, 10, -4 },
{ 114998, 10, -4 },
{ 10343, 10, -3 },
{ 4808, 10, -3 },
{ 123229, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
11,
12,
12,
13,
13,
14,
15,
19,
20,
20,
21,
22,
25,
26,
27,
28
},
aid2 {
15,
18,
9,
13,
18,
15,
19,
7,
21,
22,
25,
26,
24,
24,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 552, 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 "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 7
},
{
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 "2021.10.14"
},
value binary '00000371E07B38000400000000000000000000000001600000003060
0000000000005801F400001E00100800000C2CC19E043CCEF2C99200A80335F75C008280203122
2008D9A1BE6C980A66F2C291B394700864D611D8D807B8D9F28EA0400100000200004080020000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl
]amino]-3-(4-hydroxyphenyl)propanoic acid;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopro
pyl]amino]-3-(4-hydroxyphenyl)propanoic acid;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H
-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl
]amino]-3-(4-hydroxyphenyl)propanoic acid;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-2-azanyl-3-(5-oxidanyl-1H-indol-3-yl)propano
yl]amino]-3-(4-hydroxyphenyl)propanoic acid;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl
]amino]-3-(4-hydroxyphenyl)propionic acid;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H21N3O5.ClH/c21-16(8-12-10-22-17-6-5-14(25)9-1
5(12)17)19(26)23-18(20(27)28)7-11-1-3-13(24)4-2-11;/h1-6,9-10,16,18,22,24-25H,
7-8,21H2,(H,23,26)(H,27,28);1H/t16-,18-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RBKUVCSFPSDYSI-AKXYIILFSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "419.1247985"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H22ClN3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "419.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1CC(C(=O)O)NC(=O)C(CC2=CNC3=C2C=C(C=C3)O)N)O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CC2=CNC3=C2C=C(C=C3
)O)N)O.Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 149, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "419.1247985"
}
},
count {
heavy-atom 29,
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 2,
tautomers -1
}
}
}