PC-Compounds ::= {
{
id {
id cid 67706062
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
15,
17,
14,
41,
16,
42,
18,
45,
22,
34,
58,
34,
15,
19,
20,
20,
21,
19,
23,
44,
22,
23,
27,
29,
51,
28,
56,
57,
15,
16,
35,
36,
17,
37,
18,
38,
39,
40,
21,
43,
22,
46,
25,
26,
29,
28,
47,
48,
27,
30,
31,
34,
49,
50,
32,
52,
33,
53,
33,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 2,
top 15,
bottom 16,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 8,
bottom 14,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 14,
bottom 17,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 16,
bottom 18,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 13,
top 25,
bottom 34,
below 49,
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
},
conformers {
{
x {
{ 3005, 10, -3 },
{ 53509, 10, -4 },
{ 53547, 10, -4 },
{ 39572, 10, -4 },
{ 14684, 10, -4 },
{ 57935, 10, -4 },
{ 41472, 10, -4 },
{ 32807, 10, -4 },
{ 32807, 10, -4 },
{ 14684, 10, -4 },
{ 6024, 10, -4 },
{ 32152, 10, -4 },
{ 51722, 10, -4 },
{ 45429, 10, -4 },
{ 35914, 10, -4 },
{ 45447, 10, -4 },
{ 35942, 10, -4 },
{ 32868, 10, -4 },
{ 23345, 10, -4 },
{ 38643, 10, -4 },
{ 23345, 10, -4 },
{ 14684, 10, -4 },
{ 6024, 10, -4 },
{ 32152, 10, -4 },
{ 35259, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 45044, 10, -4 },
{ 37988, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 4815, 10, -3 },
{ 50959, 10, -4 },
{ 4029, 10, -3 },
{ 44487, 10, -4 },
{ 2982, 10, -3 },
{ 29059, 10, -4 },
{ 27388, 10, -4 },
{ 59178, 10, -4 },
{ 59207, 10, -4 },
{ 44843, 10, -4 },
{ 14684, 10, -4 },
{ 37666, 10, -4 },
{ 655, 10, -4 },
{ 35053, 10, -4 },
{ 2912, 10, -3 },
{ 43118, 10, -4 },
{ 44188, 10, -4 },
{ 34078, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 57789, 10, -4 },
{ 49796, 10, -4 },
{ 59862, 10, -4 }
},
y {
{ 45653, 10, -4 },
{ 34734, 10, -4 },
{ 5649, 10, -3 },
{ 70669, 10, -4 },
{ 0, 10, 0 },
{ 143925, 10, -4 },
{ 149306, 10, -4 },
{ 28047, 10, -4 },
{ 11953, 10, -4 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ 104696, 10, -4 },
{ 124915, 10, -4 },
{ 40626, 10, -4 },
{ 37552, 10, -4 },
{ 50626, 10, -4 },
{ 53733, 10, -4 },
{ 63249, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 12079, 10, -3 },
{ 130295, 10, -4 },
{ 117743, 10, -4 },
{ 107743, 10, -4 },
{ 132358, 10, -4 },
{ 112743, 10, -4 },
{ 122743, 10, -4 },
{ 102743, 10, -4 },
{ 117743, 10, -4 },
{ 107743, 10, -4 },
{ 141863, 10, -4 },
{ 43431, 10, -4 },
{ 33161, 10, -4 },
{ 56752, 10, -4 },
{ 54713, 10, -4 },
{ 68141, 10, -4 },
{ 60348, 10, -4 },
{ 37246, 10, -4 },
{ 53958, 10, -4 },
{ 2, 10, 0 },
{ 362, 10, -2 },
{ 76568, 10, -4 },
{ 281, 10, -2 },
{ 136492, 10, -4 },
{ 131169, 10, -4 },
{ 126464, 10, -4 },
{ 112743, 10, -4 },
{ 98802, 10, -4 },
{ 128943, 10, -4 },
{ 96543, 10, -4 },
{ 120843, 10, -4 },
{ 104643, 10, -4 },
{ 126193, 10, -4 },
{ 119021, 10, -4 },
{ 149818, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
14,
15,
16,
17,
19,
21,
24,
24,
26,
26,
27,
28,
30,
31,
32
},
aid2 {
19,
20,
20,
21,
19,
23,
22,
23,
27,
29,
2,
8,
3,
18,
21,
22,
26,
29,
27,
30,
31,
13,
32,
33,
33
}
}
}
}
}
},
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 { 65, 10, 1 }
},
{
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 9
},
{
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 5
},
{
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 '00000371E07BB800000000000000000000000000000162C480003040
0000000000005801FC00001E00100800000C3CE19E063DF8F7CD9600A80337F77C0082802D3712
A009D9A1B874D88B78FAC0D9B19E60886F9002DBC867F8F9F28E80000000000200000000000000
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-amino-3-(1H-indol-3-yl)propanoic
acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H
-purin-6-one"
},
{
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-amino-3-(1H-indol-3-yl)propanoic
acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H-purin-6-
one"
},
{
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-amino-3-(1H-indol-3-yl)propanoic
acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymet
hyl)oxolan-2-yl]-3H-purin-6-one"
},
{
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-amino-3-(1H-indol-3-yl)propanoic
acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-
one"
},
{
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-azanyl-3-(1H-indol-3-yl)propanoic
acid;9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-puri
n-6-one"
},
{
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-amino-3-(1H-indol-3-yl)propionic
acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purin
-6-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C11H12N2O2.C10H12N4O5/c12-9(11(14)15)5-7-6-13-10-
4-2-1-3-8(7)10;15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6,9
,13H,5,12H2,(H,14,15);2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t9-;4-,6-,7-,10-/m01/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ABLPMVAYLVPSMG-IEMOAEIGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "472.17064713"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H24N6O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "472.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N.C1=NC(=O)C2=C(N1)N(C=N2)C
3C(C(C(O3)CO)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N.C1=NC(=O)C2=C(N1)N(C
=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O"
},
{
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 { 208, 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 "472.17064713"
}
},
count {
heavy-atom 34,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}