PC-Compounds ::= {
{
id {
id cid 68489847
},
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
},
element {
o,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
16,
16,
17,
17,
17,
18,
18,
19,
20,
21,
21
},
aid2 {
15,
19,
37,
21,
38,
22,
39,
22,
13,
14,
27,
15,
17,
30,
11,
32,
33,
10,
11,
23,
24,
12,
14,
15,
25,
13,
16,
18,
26,
19,
29,
21,
22,
28,
20,
31,
20,
34,
35,
36
},
order {
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 8,
top 9,
bottom 15,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 21,
bottom 22,
below 28,
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
},
conformers {
{
x {
{ 70132, 10, -4 },
{ 25369, 10, -4 },
{ 8613, 10, -3 },
{ 102594, 10, -4 },
{ 106166, 10, -4 },
{ 60812, 10, -4 },
{ 86596, 10, -4 },
{ 80382, 10, -4 },
{ 63919, 10, -4 },
{ 60812, 10, -4 },
{ 73704, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 66648, 10, -4 },
{ 76811, 10, -4 },
{ 4269, 10, -3 },
{ 89702, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 83024, 10, -4 },
{ 99487, 10, -4 },
{ 63713, 10, -4 },
{ 57781, 10, -4 },
{ 79771, 10, -4 },
{ 72848, 10, -4 },
{ 62738, 10, -4 },
{ 83636, 10, -4 },
{ 4269, 10, -3 },
{ 90736, 10, -4 },
{ 4269, 10, -3 },
{ 86449, 10, -4 },
{ 78456, 10, -4 },
{ 2866, 10, -3 },
{ 77555, 10, -4 },
{ 79198, 10, -4 },
{ 2, 10, 0 },
{ 8199, 10, -3 },
{ 108661, 10, -4 }
},
y {
{ 12408, 10, -4 },
{ -14155, 10, -4 },
{ 33481, 10, -4 },
{ 281, 10, -2 },
{ 11152, 10, -4 },
{ -32202, 10, -4 },
{ 7027, 10, -4 },
{ -11983, 10, -4 },
{ -6602, 10, -4 },
{ -16107, 10, -4 },
{ -454, 10, -3 },
{ -19155, 10, -4 },
{ -29155, 10, -4 },
{ -24155, 10, -4 },
{ 4965, 10, -4 },
{ -14155, 10, -4 },
{ 16532, 10, -4 },
{ -34155, 10, -4 },
{ -19155, 10, -4 },
{ -29155, 10, -4 },
{ 23976, 10, -4 },
{ 18595, 10, -4 },
{ -406, 10, -4 },
{ -5729, 10, -4 },
{ -3262, 10, -4 },
{ -24155, 10, -4 },
{ -38095, 10, -4 },
{ 15254, 10, -4 },
{ -7955, 10, -4 },
{ 2413, 10, -4 },
{ -40355, 10, -4 },
{ -10705, 10, -4 },
{ -17876, 10, -4 },
{ -32255, 10, -4 },
{ 26896, 10, -4 },
{ 19096, 10, -4 },
{ -17255, 10, -4 },
{ 38095, 10, -4 },
{ 29378, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic
},
aid1 {
6,
6,
10,
10,
11,
12,
12,
13,
16,
17,
18,
19
},
aid2 {
13,
14,
12,
14,
8,
13,
16,
18,
19,
7,
20,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 419, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 6
},
{
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 '00000371E07338000000000000000000000000000001600000003000
0000000000005801F000001E00100800000C2CE19E063CCEF2C99200A80335F75C008280203122
2008D9A1BE6C980A76F6C291B394700865F611D8D807B8D9F28E80400100000200000080020000
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 "(2S)-2-[[2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amin
o]-3-hydroxy-propanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2-[[2-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropyl]a
mino]-3-hydroxypropanoic acid"
},
{
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 "(2S)-2-[[2-amino-3-(5-hydroxy-1H-indol-3-yl)
propanoyl]amino]-3-hydroxypropanoic acid"
},
{
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 "(2S)-2-[[2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amin
o]-3-hydroxypropanoic acid"
},
{
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 "(2S)-2-[[2-azanyl-3-(5-oxidanyl-1H-indol-3-yl)propanoyl]am
ino]-3-oxidanyl-propanoic acid"
},
{
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-[[2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amin
o]-3-hydroxy-propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H17N3O5/c15-10(13(20)17-12(6-18)14(21)22)3-7-5
-16-11-2-1-8(19)4-9(7)11/h1-2,4-5,10,12,16,18-19H,3,6,15H2,(H,17,20)(H,21,22)/
t10?,12-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AOBSJALWZDNXDR-KFJBMODSSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -28, 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 "307.11682065"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H17N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "307.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)NC(CO)C(=O)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 "C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)N[C@@H](CO)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 "2021.05.07"
},
value fval { 149, 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 "307.11682065"
}
},
count {
heavy-atom 22,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}