PC-Compounds ::= {
{
id {
id cid 66625917
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
20,
21,
21,
21,
23,
23,
23,
24,
24,
26,
26,
27,
28,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
15,
16,
13,
40,
14,
41,
17,
22,
22,
16,
18,
19,
19,
20,
18,
29,
21,
48,
49,
27,
28,
50,
25,
29,
25,
53,
54,
14,
15,
34,
16,
35,
17,
36,
37,
38,
39,
20,
42,
25,
22,
23,
43,
24,
44,
45,
26,
28,
27,
30,
31,
46,
47,
32,
51,
33,
52,
33,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 2,
top 14,
bottom 15,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 13,
bottom 16,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 13,
bottom 17,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 6,
bottom 14,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 9,
top 23,
bottom 22,
below 43,
parity counterclockwise,
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
},
conformers {
{
x {
{ 59405, 10, -4 },
{ 46844, 10, -4 },
{ 34026, 10, -4 },
{ 76651, 10, -4 },
{ 83724, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 94908, 10, -4 },
{ 123032, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 59422, 10, -4 },
{ 49889, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 9388, 10, -3 },
{ 84752, 10, -4 },
{ 10198, 10, -3 },
{ 111109, 10, -4 },
{ 2866, 10, -3 },
{ 119722, 10, -4 },
{ 12713, 10, -3 },
{ 11315, 10, -3 },
{ 2, 10, 0 },
{ 121835, 10, -4 },
{ 136651, 10, -4 },
{ 131356, 10, -4 },
{ 138764, 10, -4 },
{ 54309, 10, -4 },
{ 4122, 10, -3 },
{ 64942, 10, -4 },
{ 54266, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 51, 10, -1 },
{ 30935, 10, -4 },
{ 58819, 10, -4 },
{ 9954, 10, -3 },
{ 105456, 10, -4 },
{ 97528, 10, -4 },
{ 108986, 10, -4 },
{ 14631, 10, -4 },
{ 89886, 10, -4 },
{ 100568, 10, -4 },
{ 126104, 10, -4 },
{ 117242, 10, -4 },
{ 141245, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 132666, 10, -4 },
{ 144668, 10, -4 }
},
y {
{ 5295, 10, -4 },
{ 27917, 10, -4 },
{ 10339, 10, -4 },
{ 17076, 10, -4 },
{ 32886, 10, -4 },
{ -7284, 10, -4 },
{ -23379, 10, -4 },
{ -5331, 10, -4 },
{ 8909, 10, -4 },
{ 9826, 10, -4 },
{ -20331, 10, -4 },
{ -35331, 10, -4 },
{ 18402, 10, -4 },
{ 10321, 10, -4 },
{ 15295, 10, -4 },
{ 2221, 10, -4 },
{ 21159, 10, -4 },
{ -10331, 10, -4 },
{ -15331, 10, -4 },
{ -20331, 10, -4 },
{ 18856, 10, -4 },
{ 22939, 10, -4 },
{ 2472, 10, -3 },
{ 20637, 10, -4 },
{ -25331, 10, -4 },
{ 256, 10, -2 },
{ 18883, 10, -4 },
{ 10908, 10, -4 },
{ -10331, 10, -4 },
{ 35374, 10, -4 },
{ 2194, 10, -3 },
{ 38431, 10, -4 },
{ 31714, 10, -4 },
{ 22778, 10, -4 },
{ 15851, 10, -4 },
{ 12471, 10, -4 },
{ -217, 10, -3 },
{ 26293, 10, -4 },
{ 25473, 10, -4 },
{ 32518, 10, -4 },
{ 15714, 10, -4 },
{ -15331, 10, -4 },
{ 16325, 10, -4 },
{ 29854, 10, -4 },
{ 29035, 10, -4 },
{ 6315, 10, -4 },
{ -7231, 10, -4 },
{ 5274, 10, -4 },
{ 6378, 10, -4 },
{ 4441, 10, -4 },
{ 39539, 10, -4 },
{ 17776, 10, -4 },
{ -38431, 10, -4 },
{ -38431, 10, -4 },
{ 44491, 10, -4 },
{ 3361, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
8,
10,
10,
11,
11,
13,
14,
15,
16,
18,
20,
21,
24,
24,
26,
26,
27,
30,
31,
32
},
aid2 {
18,
19,
19,
20,
18,
29,
27,
28,
25,
29,
2,
3,
17,
6,
20,
25,
9,
26,
28,
27,
30,
31,
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 { 704, 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 10
},
{
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 5
},
{
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 '00000371E07BB800000000000000000000000000000162C480003C40
0000000000005801FE00001E00100800000C3CE19F063DF8FFCD9600A80336F76C0082802D3112
A009D9A1B874988B78F2C0D9D19F64086F9002DBC827F8F9FA8E80000000000200000000000000
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,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofur
an-2-yl]methyl (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,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl 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,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy
oxolan-2-yl]methyl (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,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]me
thyl (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,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-y
l]methyl (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,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 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/C21H23N7O5/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)2
1(31)32-7-14-16(29)17(30)20(33-14)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,(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 "XLPJXHCJOUBUMF-QTVVLVQFSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "453.17606686"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H23N7O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "453.5"
},
{
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)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C
54)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)OC[C@@H]3C(C([C@@H](O3)N
4C=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 { 187, 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 "453.17606686"
}
},
count {
heavy-atom 33,
atom-chiral 5,
atom-chiral-def 3,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}