PC-Compounds ::= {
{
id {
id cid 69418121
},
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,
65
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
25,
26,
29,
29,
29,
30,
30,
30,
31,
31,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
5,
6,
7,
9,
21,
22,
19,
46,
20,
47,
23,
55,
56,
27,
39,
65,
39,
21,
24,
25,
24,
28,
49,
25,
26,
27,
28,
28,
52,
53,
32,
34,
58,
33,
63,
64,
20,
21,
40,
22,
41,
42,
23,
43,
44,
45,
26,
48,
27,
30,
31,
34,
33,
50,
51,
32,
35,
36,
39,
54,
57,
37,
59,
38,
60,
38,
61,
62
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 3,
top 21,
bottom 20,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 19,
bottom 22,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 12,
bottom 19,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 20,
bottom 23,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 18,
top 30,
bottom 39,
below 54,
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,
65
},
conformers {
{
x {
{ 78781, 10, -4 },
{ 53435, 10, -4 },
{ 28055, 10, -4 },
{ 40873, 10, -4 },
{ 70681, 10, -4 },
{ 86882, 10, -4 },
{ 84645, 10, -4 },
{ 2269, 10, -3 },
{ 72917, 10, -4 },
{ 74275, 10, -4 },
{ 57812, 10, -4 },
{ 40812, 10, -4 },
{ 2269, 10, -3 },
{ 40812, 10, -4 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 48492, 10, -4 },
{ 68062, 10, -4 },
{ 38055, 10, -4 },
{ 43947, 10, -4 },
{ 43919, 10, -4 },
{ 53452, 10, -4 },
{ 61552, 10, -4 },
{ 3135, 10, -3 },
{ 46648, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 48492, 10, -4 },
{ 51598, 10, -4 },
{ 3903, 10, -3 },
{ 3903, 10, -3 },
{ 61384, 10, -4 },
{ 54328, 10, -4 },
{ 30369, 10, -4 },
{ 30369, 10, -4 },
{ 21709, 10, -4 },
{ 21709, 10, -4 },
{ 6449, 10, -3 },
{ 3525, 10, -3 },
{ 37825, 10, -4 },
{ 37794, 10, -4 },
{ 58972, 10, -4 },
{ 65028, 10, -4 },
{ 571, 10, -2 },
{ 24964, 10, -4 },
{ 4503, 10, -3 },
{ 52848, 10, -4 },
{ 2269, 10, -3 },
{ 51393, 10, -4 },
{ 4546, 10, -3 },
{ 0, 10, 0 },
{ 5369, 10, -4 },
{ 6745, 10, -3 },
{ 92541, 10, -4 },
{ 82114, 10, -4 },
{ 60528, 10, -4 },
{ 50418, 10, -4 },
{ 30369, 10, -4 },
{ 30369, 10, -4 },
{ 1634, 10, -3 },
{ 1634, 10, -3 },
{ 74129, 10, -4 },
{ 66136, 10, -4 },
{ 76201, 10, -4 }
},
y {
{ 58271, 10, -4 },
{ 40626, 10, -4 },
{ 4567, 10, -3 },
{ 63249, 10, -4 },
{ 52407, 10, -4 },
{ 64135, 10, -4 },
{ 5017, 10, -3 },
{ 0, 10, 0 },
{ 66371, 10, -4 },
{ 135209, 10, -4 },
{ 140589, 10, -4 },
{ 28047, 10, -4 },
{ 3, 10, 0 },
{ 11953, 10, -4 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 95979, 10, -4 },
{ 116198, 10, -4 },
{ 45653, 10, -4 },
{ 53733, 10, -4 },
{ 37552, 10, -4 },
{ 50626, 10, -4 },
{ 5649, 10, -3 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 112074, 10, -4 },
{ 121579, 10, -4 },
{ 109026, 10, -4 },
{ 99026, 10, -4 },
{ 123641, 10, -4 },
{ 104026, 10, -4 },
{ 114026, 10, -4 },
{ 94026, 10, -4 },
{ 109026, 10, -4 },
{ 99026, 10, -4 },
{ 133146, 10, -4 },
{ 51182, 10, -4 },
{ 54713, 10, -4 },
{ 36593, 10, -4 },
{ 47802, 10, -4 },
{ 61624, 10, -4 },
{ 60805, 10, -4 },
{ 51045, 10, -4 },
{ 67849, 10, -4 },
{ 2, 10, 0 },
{ 362, 10, -2 },
{ 127776, 10, -4 },
{ 122453, 10, -4 },
{ 269, 10, -2 },
{ 362, 10, -2 },
{ 12492, 10, -3 },
{ 61603, 10, -4 },
{ 44511, 10, -4 },
{ 104026, 10, -4 },
{ 90086, 10, -4 },
{ 120226, 10, -4 },
{ 87826, 10, -4 },
{ 112127, 10, -4 },
{ 95927, 10, -4 },
{ 117477, 10, -4 },
{ 110305, 10, -4 },
{ 141102, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
13,
14,
14,
15,
15,
17,
17,
19,
20,
21,
22,
24,
26,
29,
29,
31,
31,
32,
33,
35,
36,
37
},
aid2 {
24,
25,
24,
28,
25,
26,
27,
28,
32,
34,
3,
4,
12,
23,
26,
27,
31,
34,
32,
35,
36,
18,
37,
38,
38
}
}
}
}
}
},
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 { 843, 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 12
},
{
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 9
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BBC02000000000000000000000000000162C480003040
0000000000005801FC00001E00100820000C3CE19E063DF8F7CD9710A84337F77C8082802D3712
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;[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrof
uran-2-yl]methyl dihydrogen phosphate"
},
{
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;[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]
methyl dihydrogen phosphate"
},
{
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;[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-pu
rin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate"
},
{
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;[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]
methyl dihydrogen phosphate"
},
{
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;[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidan
yl)oxolan-2-yl]methyl dihydrogen phosphate"
},
{
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;[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihydroxy-tetrahydro
furan-2-yl]methyl dihydrogen phosphate"
},
{
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.C10H14N5O8P/c12-9(11(14)15)5-7-6-13-10
-4-2-1-3-8(7)10;11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(1
9,20)21/h1-4,6,9,13H,5,12H2,(H,14,15);2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11
,13,14,18)/t9-;3-,5-,6-,9-/m01/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CEHNNQFOZADQHK-XSZMRLDPSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "567.14787705"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H26N7O10P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "567.4"
},
{
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=NC2=C(N1C3C(C(C(O3)COP
(=O)(O)O)O)O)NC(=NC2=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=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N.C1=NC2=C(N1[C@H]3[C@
@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=NC2=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 { 281, 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 "567.14787705"
}
},
count {
heavy-atom 39,
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
}
}
}