PC-Compounds ::= {
{
id {
id cid 446202
},
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
},
element {
p,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
24,
26,
26,
26,
26,
27,
27,
28,
28,
29,
30,
30,
32,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
5,
6,
7,
8,
19,
20,
17,
44,
18,
45,
21,
31,
53,
31,
19,
22,
23,
23,
24,
22,
29,
25,
29,
25,
54,
55,
32,
33,
52,
27,
57,
58,
18,
19,
38,
20,
39,
40,
21,
41,
42,
43,
24,
46,
25,
27,
28,
47,
48,
31,
49,
30,
33,
50,
32,
34,
35,
51,
36,
56,
37,
59,
37,
60,
61
},
order {
single,
single,
single,
double,
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,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 3,
top 19,
bottom 18,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 17,
bottom 20,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 10,
bottom 17,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 18,
bottom 21,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 16,
top 26,
bottom 31,
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,
59,
60,
61
},
conformers {
{
x {
{ 84752, 10, -4 },
{ 59405, 10, -4 },
{ 34026, 10, -4 },
{ 46844, 10, -4 },
{ 76651, 10, -4 },
{ 92852, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 103008, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 13677, 10, -3 },
{ 109053, 10, -4 },
{ 44026, 10, -4 },
{ 49917, 10, -4 },
{ 49889, 10, -4 },
{ 59422, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 119209, 10, -4 },
{ 110081, 10, -4 },
{ 127309, 10, -4 },
{ 2, 10, 0 },
{ 136756, 10, -4 },
{ 10198, 10, -3 },
{ 142633, 10, -4 },
{ 127318, 10, -4 },
{ 140823, 10, -4 },
{ 152579, 10, -4 },
{ 150768, 10, -4 },
{ 156646, 10, -4 },
{ 41201, 10, -4 },
{ 54309, 10, -4 },
{ 54266, 10, -4 },
{ 64942, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 30935, 10, -4 },
{ 51, 10, -1 },
{ 58819, 10, -4 },
{ 115733, 10, -4 },
{ 123662, 10, -4 },
{ 104421, 10, -4 },
{ 14631, 10, -4 },
{ 122302, 10, -4 },
{ 138675, 10, -4 },
{ 88084, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 137179, 10, -4 },
{ 103393, 10, -4 },
{ 114075, 10, -4 },
{ 156223, 10, -4 },
{ 15329, 10, -3 },
{ 162812, 10, -4 }
},
y {
{ 16512, 10, -4 },
{ -1132, 10, -4 },
{ 3912, 10, -4 },
{ 2149, 10, -3 },
{ 10649, 10, -4 },
{ 22376, 10, -4 },
{ 8412, 10, -4 },
{ 24613, 10, -4 },
{ 8346, 10, -4 },
{ -13711, 10, -4 },
{ -29806, 10, -4 },
{ -11758, 10, -4 },
{ -26758, 10, -4 },
{ -41758, 10, -4 },
{ 38958, 10, -4 },
{ 34104, 10, -4 },
{ 3895, 10, -4 },
{ 11974, 10, -4 },
{ -4206, 10, -4 },
{ 8868, 10, -4 },
{ 14732, 10, -4 },
{ -16758, 10, -4 },
{ -21758, 10, -4 },
{ -26758, 10, -4 },
{ -31758, 10, -4 },
{ 20074, 10, -4 },
{ 24157, 10, -4 },
{ 25938, 10, -4 },
{ -16758, 10, -4 },
{ 22841, 10, -4 },
{ 18293, 10, -4 },
{ 30931, 10, -4 },
{ 35878, 10, -4 },
{ 13706, 10, -4 },
{ 29886, 10, -4 },
{ 1266, 10, -3 },
{ 20751, 10, -4 },
{ -1625, 10, -4 },
{ 16351, 10, -4 },
{ -8597, 10, -4 },
{ 6044, 10, -4 },
{ 19866, 10, -4 },
{ 19046, 10, -4 },
{ 9287, 10, -4 },
{ 26091, 10, -4 },
{ -21758, 10, -4 },
{ 1494, 10, -3 },
{ 15759, 10, -4 },
{ 26688, 10, -4 },
{ -13658, 10, -4 },
{ 39523, 10, -4 },
{ 44858, 10, -4 },
{ 2752, 10, -4 },
{ -44858, 10, -4 },
{ -44858, 10, -4 },
{ 869, 10, -3 },
{ 36636, 10, -4 },
{ 3774, 10, -3 },
{ 34902, 10, -4 },
{ 6996, 10, -4 },
{ 20103, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
12,
12,
13,
13,
15,
15,
17,
18,
19,
20,
22,
24,
27,
28,
28,
30,
30,
32,
34,
35,
36
},
aid2 {
22,
23,
23,
24,
22,
29,
25,
29,
32,
33,
3,
4,
10,
21,
24,
25,
16,
30,
33,
32,
34,
35,
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 { 875, 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 13
},
{
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 9
},
{
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 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrah
ydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
(2S)-2-amino-3-(1H-indol-3-yl)propanoate"
},
{
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]methoxy-hydrox
yphosphoryl] ester"
},
{
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 "[[(2R,3S,4R,5R)-5-(6-aminopuri
n-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
(2S)-2-amino-3-(1H-indol-3-yl)propanoate"
},
{
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 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-
2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate"
},
{
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)oxo
lan-2-yl]methoxy-oxidanyl-phosphoryl] (2S)-2-azanyl-3-(1H-indol-3-yl)propanoate"
},
{
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-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydr
oxy-phosphoryl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)
21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)
28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14
+,16+,17+,20+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IFQVDHDRFCKAAW-SQIXAUHQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "533.14239775"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H24N7O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "533.4"
},
{
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)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5
=C(N=CN=C54)N)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)OP(=O)(O)OC[C@@H]3[C@H](
[C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)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 { 234, 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 "533.14239775"
}
},
count {
heavy-atom 37,
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 1,
tautomers -1
}
}
}