PC-Compounds ::= {
{
id {
id cid 439280
},
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
},
element {
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
15
},
aid2 {
14,
27,
16,
28,
16,
10,
11,
21,
9,
25,
26,
7,
8,
11,
9,
17,
18,
10,
12,
16,
19,
13,
20,
14,
22,
15,
23,
15,
24
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 5,
top 7,
bottom 16,
below 19,
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
},
conformers {
{
x {
{ 25369, 10, -4 },
{ 86596, 10, -4 },
{ 70132, 10, -4 },
{ 60812, 10, -4 },
{ 80382, 10, -4 },
{ 60812, 10, -4 },
{ 63919, 10, -4 },
{ 5135, 10, -3 },
{ 73704, 10, -4 },
{ 5135, 10, -3 },
{ 66648, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 76811, 10, -4 },
{ 63713, 10, -4 },
{ 57781, 10, -4 },
{ 79771, 10, -4 },
{ 72848, 10, -4 },
{ 62738, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 86449, 10, -4 },
{ 78456, 10, -4 },
{ 2, 10, 0 },
{ 88522, 10, -4 }
},
y {
{ -1567, 10, -4 },
{ 19615, 10, -4 },
{ 24996, 10, -4 },
{ -19615, 10, -4 },
{ 604, 10, -4 },
{ -352, 10, -3 },
{ 5985, 10, -4 },
{ -6567, 10, -4 },
{ 8047, 10, -4 },
{ -16567, 10, -4 },
{ -11567, 10, -4 },
{ -1567, 10, -4 },
{ -21567, 10, -4 },
{ -6567, 10, -4 },
{ -16567, 10, -4 },
{ 17552, 10, -4 },
{ 12182, 10, -4 },
{ 6859, 10, -4 },
{ 9326, 10, -4 },
{ -11567, 10, -4 },
{ -25508, 10, -4 },
{ 4633, 10, -4 },
{ -27767, 10, -4 },
{ -19667, 10, -4 },
{ 1883, 10, -4 },
{ -5289, 10, -4 },
{ -4667, 10, -4 },
{ 25508, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
6,
8,
8,
9,
10,
12,
13,
14
},
aid2 {
10,
11,
8,
11,
10,
12,
5,
13,
14,
15,
15
}
}
}
}
}
},
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 { 272, 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 4
},
{
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 4
},
{
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 3
},
{
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 '00000371C07330000000000000000000000000000001600000003000
0000000000005801F000001E00100800000C2CC19E043CCEF2C99200A80334F74C008280203122
2008D9A1BE6C980A26F2C2919384700864D011C8D807B8D9F28E80400100000200000080020000
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-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid"
},
{
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-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid"
},
{
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-amino-3-(5-hydroxy-1H-indol-3-yl)prop
anoic acid"
},
{
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-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid"
},
{
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-azanyl-3-(5-oxidanyl-1H-indol-3-yl)propanoic acid"
},
{
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-amino-3-(5-hydroxy-1H-indol-3-yl)propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-
8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LDCYZAJDBXYCGN-VIFPVBQESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -12, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "220.08479225"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C11H12N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "220.22"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)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 "2021.10.14"
},
value fval { 993, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "220.08479225"
}
},
count {
heavy-atom 16,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}