PC-Compounds ::= {
{
id {
id cid 66625918
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
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 {
16,
17,
14,
41,
15,
42,
18,
44,
34,
59,
34,
16,
19,
20,
20,
21,
19,
23,
22,
23,
22,
50,
51,
27,
29,
52,
28,
57,
58,
15,
16,
35,
17,
36,
37,
18,
38,
39,
40,
21,
43,
22,
45,
25,
26,
29,
28,
46,
47,
27,
30,
31,
34,
48,
49,
32,
53,
33,
54,
33,
55,
56
},
order {
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 14,
above 2,
top 16,
bottom 15,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 14,
bottom 17,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 7,
bottom 14,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 15,
bottom 18,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 13,
top 25,
bottom 34,
below 48,
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
},
conformers {
{
x {
{ 44775, 10, -4 },
{ 19395, 10, -4 },
{ 32213, 10, -4 },
{ 62021, 10, -4 },
{ 61526, 10, -4 },
{ 45063, 10, -4 },
{ 32152, 10, -4 },
{ 32152, 10, -4 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 35743, 10, -4 },
{ 55313, 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 },
{ 35743, 10, -4 },
{ 38849, 10, -4 },
{ 2628, 10, -3 },
{ 2628, 10, -3 },
{ 48634, 10, -4 },
{ 41579, 10, -4 },
{ 1762, 10, -3 },
{ 1762, 10, -3 },
{ 896, 10, -3 },
{ 896, 10, -3 },
{ 51741, 10, -4 },
{ 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 },
{ 67043, 10, -4 },
{ 0, 10, 0 },
{ 38644, 10, -4 },
{ 32711, 10, -4 },
{ 46708, 10, -4 },
{ 47779, 10, -4 },
{ 866, 10, -3 },
{ 19399, 10, -4 },
{ 37669, 10, -4 },
{ 1762, 10, -3 },
{ 1762, 10, -3 },
{ 3591, 10, -4 },
{ 3591, 10, -4 },
{ 6138, 10, -3 },
{ 53387, 10, -4 },
{ 63452, 10, -4 }
},
y {
{ 43726, 10, -4 },
{ 4877, 10, -3 },
{ 66349, 10, -4 },
{ 55507, 10, -4 },
{ 138306, 10, -4 },
{ 143686, 10, -4 },
{ 31147, 10, -4 },
{ 15053, 10, -4 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 31, 10, -2 },
{ 99076, 10, -4 },
{ 119295, 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 },
{ 115171, 10, -4 },
{ 124676, 10, -4 },
{ 112123, 10, -4 },
{ 102123, 10, -4 },
{ 126738, 10, -4 },
{ 107123, 10, -4 },
{ 117123, 10, -4 },
{ 97124, 10, -4 },
{ 112123, 10, -4 },
{ 102123, 10, -4 },
{ 136243, 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 },
{ 59142, 10, -4 },
{ 312, 10, -2 },
{ 130873, 10, -4 },
{ 125549, 10, -4 },
{ 120845, 10, -4 },
{ 107123, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 93183, 10, -4 },
{ 123323, 10, -4 },
{ 90924, 10, -4 },
{ 115223, 10, -4 },
{ 99024, 10, -4 },
{ 120574, 10, -4 },
{ 113402, 10, -4 },
{ 144199, 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 {
7,
7,
8,
8,
9,
9,
10,
10,
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,
3,
7,
18,
21,
22,
26,
29,
27,
30,
31,
13,
32,
33,
33
}
}
}
}
}
},
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 { 58, 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 11
},
{
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 '00000371E07BB800000000000000000000000000000162C480003C40
0000000000005801FE00001E00100800000C3CE19F063DF8FFCD9600A80336F76C0082802D3112
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,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4
-diol"
},
{
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,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydro
xymethyl)oxolane-3,4-diol"
},
{
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,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxola
ne-3,4-diol;(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,3R,4S,5R)-2-adenin-9-yl-5-methylol-tetrahydrofuran-3,4
-diol;(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.C10H13N5O4/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(18)6(17)4(1-16)19-10/h1-4,6,9
,13H,5,12H2,(H,14,15);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/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 "UMLAAJXRIBWXBL-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 "471.18663154"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H25N7O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "471.5"
},
{
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(=C2C(=N1)N(C=N2)C3C
(C(C(O3)CO)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)CO)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 { 219, 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 "471.18663154"
}
},
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
}
}
}