PC-Compounds ::= {
{
id {
id cid 67256803
},
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
},
element {
p,
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,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24,
25,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
5,
6,
7,
8,
20,
21,
18,
45,
19,
46,
22,
55,
56,
38,
64,
38,
20,
23,
24,
24,
25,
23,
27,
26,
27,
26,
51,
52,
31,
33,
57,
32,
62,
63,
19,
20,
39,
21,
40,
41,
22,
42,
43,
44,
25,
47,
26,
48,
29,
30,
33,
32,
49,
50,
31,
34,
35,
38,
53,
54,
36,
58,
37,
59,
37,
60,
61
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 3,
top 20,
bottom 19,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 18,
bottom 21,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 11,
bottom 18,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 19,
bottom 22,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 17,
top 29,
bottom 38,
below 53,
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
},
conformers {
{
x {
{ 70121, 10, -4 },
{ 44775, 10, -4 },
{ 19395, 10, -4 },
{ 32213, 10, -4 },
{ 62021, 10, -4 },
{ 78221, 10, -4 },
{ 75985, 10, -4 },
{ 64257, 10, -4 },
{ 69945, 10, -4 },
{ 53482, 10, -4 },
{ 32152, 10, -4 },
{ 32152, 10, -4 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 44162, 10, -4 },
{ 63732, 10, -4 },
{ 29395, 10, -4 },
{ 35287, 10, -4 },
{ 35259, 10, -4 },
{ 44792, 10, -4 },
{ 52892, 10, -4 },
{ 2269, 10, -3 },
{ 37988, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 44162, 10, -4 },
{ 47268, 10, -4 },
{ 347, 10, -2 },
{ 347, 10, -2 },
{ 57053, 10, -4 },
{ 49998, 10, -4 },
{ 26039, 10, -4 },
{ 26039, 10, -4 },
{ 17379, 10, -4 },
{ 17379, 10, -4 },
{ 6016, 10, -3 },
{ 2659, 10, -3 },
{ 39678, 10, -4 },
{ 39635, 10, -4 },
{ 50311, 10, -4 },
{ 56368, 10, -4 },
{ 4844, 10, -3 },
{ 16304, 10, -4 },
{ 3637, 10, -3 },
{ 44188, 10, -4 },
{ 0, 10, 0 },
{ 47063, 10, -4 },
{ 4113, 10, -3 },
{ 866, 10, -3 },
{ 19399, 10, -4 },
{ 6312, 10, -3 },
{ 56198, 10, -4 },
{ 83881, 10, -4 },
{ 73453, 10, -4 },
{ 46088, 10, -4 },
{ 26039, 10, -4 },
{ 26039, 10, -4 },
{ 1201, 10, -3 },
{ 1201, 10, -3 },
{ 69799, 10, -4 },
{ 61806, 10, -4 },
{ 71871, 10, -4 }
},
y {
{ 61371, 10, -4 },
{ 43726, 10, -4 },
{ 4877, 10, -3 },
{ 66349, 10, -4 },
{ 55507, 10, -4 },
{ 67235, 10, -4 },
{ 5327, 10, -3 },
{ 69471, 10, -4 },
{ 138308, 10, -4 },
{ 143689, 10, -4 },
{ 31147, 10, -4 },
{ 15053, 10, -4 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 31, 10, -2 },
{ 99079, 10, -4 },
{ 119298, 10, -4 },
{ 48753, 10, -4 },
{ 56833, 10, -4 },
{ 40652, 10, -4 },
{ 53726, 10, -4 },
{ 5959, 10, -3 },
{ 281, 10, -2 },
{ 231, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 115173, 10, -4 },
{ 124678, 10, -4 },
{ 112126, 10, -4 },
{ 102126, 10, -4 },
{ 126741, 10, -4 },
{ 107126, 10, -4 },
{ 117126, 10, -4 },
{ 97126, 10, -4 },
{ 112126, 10, -4 },
{ 102126, 10, -4 },
{ 136246, 10, -4 },
{ 54282, 10, -4 },
{ 61209, 10, -4 },
{ 36261, 10, -4 },
{ 50902, 10, -4 },
{ 64724, 10, -4 },
{ 63905, 10, -4 },
{ 54145, 10, -4 },
{ 70949, 10, -4 },
{ 231, 10, -2 },
{ 312, 10, -2 },
{ 130875, 10, -4 },
{ 125552, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 128019, 10, -4 },
{ 107126, 10, -4 },
{ 64703, 10, -4 },
{ 47611, 10, -4 },
{ 93185, 10, -4 },
{ 123326, 10, -4 },
{ 90926, 10, -4 },
{ 115226, 10, -4 },
{ 99026, 10, -4 },
{ 120576, 10, -4 },
{ 113404, 10, -4 },
{ 144201, 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 {
11,
11,
12,
12,
13,
13,
14,
14,
16,
16,
18,
19,
20,
21,
23,
25,
28,
28,
30,
30,
31,
32,
34,
35,
36
},
aid2 {
23,
24,
24,
25,
23,
27,
26,
27,
31,
33,
3,
4,
11,
22,
25,
26,
30,
33,
31,
34,
35,
17,
36,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 725, 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 14
},
{
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 8
},
{
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 '00000371E07BBC02000000000000000000000000000162C480003C40
0000000000005801FE00001E00100820000C3CE19F063DF8FFCD9710A84336F76C8082802D3112
A009D9A1B874988B78F2C0D9D19E64086F9002DBC827F8F9F28E80000000000200000000000000
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-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-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-(6-aminopurin-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-(6-aminopurin-9-yl)-3,4-dih
ydroxyoxolan-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-(6-aminopurin-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 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxol
an-2-yl]methyl dihydrogen phosphate;(2S)-2-azanyl-3-(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 "2021.05.07"
},
value sval "[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran
-2-yl]methyl dihydrogen phosphate;(2S)-2-amino-3-(1H-indol-3-yl)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/C11H12N2O2.C10H14N5O7P/c12-9(11(14)15)5-7-6-13-10
-4-2-1-3-8(7)10;11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,1
9)20/h1-4,6,9,13H,5,12H2,(H,14,15);2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,1
9,20)/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 "DSZQGYGXKPKKRO-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 "551.15296243"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H26N7O9P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "551.4"
},
{
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=NC(=C2C(=N1)N(C=N2)C3C
(C(C(O3)COP(=O)(O)O)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=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N.C1=NC(=C2C(=N1)N(C=N
2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)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 { 265, 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 "551.15296243"
}
},
count {
heavy-atom 38,
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
}
}
}