PC-Compounds ::= {
{
id {
id cid 70691810
},
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,
66,
67
},
element {
o,
o,
o,
o,
o,
n,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
30,
30,
31,
33,
34,
34,
35,
35,
36,
37
},
aid2 {
14,
17,
15,
48,
16,
49,
32,
67,
32,
18,
19,
20,
17,
22,
24,
24,
25,
22,
33,
26,
57,
58,
29,
33,
31,
37,
63,
29,
65,
66,
15,
18,
38,
16,
39,
17,
40,
41,
42,
43,
21,
44,
45,
23,
46,
47,
26,
50,
51,
25,
27,
52,
53,
54,
29,
32,
55,
28,
30,
31,
34,
35,
56,
36,
59,
37,
60,
36,
61,
62,
64
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 1,
top 15,
bottom 18,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 16,
bottom 14,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 17,
bottom 15,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 7,
bottom 16,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 10,
top 21,
bottom 32,
below 55,
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,
66,
67
},
conformers {
{
x {
{ 59405, 10, -4 },
{ 46844, 10, -4 },
{ 34026, 10, -4 },
{ 97992, 10, -4 },
{ 105065, 10, -4 },
{ 76651, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 79736, 10, -4 },
{ 2, 10, 0 },
{ 127226, 10, -4 },
{ 2866, 10, -3 },
{ 59422, 10, -4 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 49889, 10, -4 },
{ 67523, 10, -4 },
{ 77679, 10, -4 },
{ 84752, 10, -4 },
{ 86808, 10, -4 },
{ 3732, 10, -3 },
{ 9388, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 87836, 10, -4 },
{ 10198, 10, -3 },
{ 111109, 10, -4 },
{ 2866, 10, -3 },
{ 100952, 10, -4 },
{ 119209, 10, -4 },
{ 96964, 10, -4 },
{ 2, 10, 0 },
{ 114189, 10, -4 },
{ 109053, 10, -4 },
{ 118181, 10, -4 },
{ 12413, 10, -3 },
{ 64942, 10, -4 },
{ 54309, 10, -4 },
{ 4122, 10, -3 },
{ 54266, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 71495, 10, -4 },
{ 76169, 10, -4 },
{ 88227, 10, -4 },
{ 80299, 10, -4 },
{ 51, 10, -1 },
{ 30935, 10, -4 },
{ 92992, 10, -4 },
{ 88318, 10, -4 },
{ 90404, 10, -4 },
{ 98332, 10, -4 },
{ 58819, 10, -4 },
{ 82176, 10, -4 },
{ 95293, 10, -4 },
{ 80373, 10, -4 },
{ 74076, 10, -4 },
{ 14631, 10, -4 },
{ 110545, 10, -4 },
{ 108415, 10, -4 },
{ 123203, 10, -4 },
{ 133129, 10, -4 },
{ 127765, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 103652, 10, -4 }
},
y {
{ 4245, 10, -4 },
{ 26868, 10, -4 },
{ 9289, 10, -4 },
{ -21982, 10, -4 },
{ -6171, 10, -4 },
{ 16026, 10, -4 },
{ -8334, 10, -4 },
{ -24428, 10, -4 },
{ -6381, 10, -4 },
{ -13815, 10, -4 },
{ -21381, 10, -4 },
{ 19573, 10, -4 },
{ -36381, 10, -4 },
{ 14245, 10, -4 },
{ 17352, 10, -4 },
{ 9272, 10, -4 },
{ 1171, 10, -4 },
{ 20109, 10, -4 },
{ 6079, 10, -4 },
{ 2189, 10, -3 },
{ 1996, 10, -4 },
{ -11381, 10, -4 },
{ 17806, 10, -4 },
{ -16381, 10, -4 },
{ -21381, 10, -4 },
{ -7951, 10, -4 },
{ 2367, 10, -3 },
{ 19587, 10, -4 },
{ -26381, 10, -4 },
{ 33617, 10, -4 },
{ 25451, 10, -4 },
{ -12035, 10, -4 },
{ -11381, 10, -4 },
{ 10136, 10, -4 },
{ 39481, 10, -4 },
{ 35398, 10, -4 },
{ 10127, 10, -4 },
{ 11421, 10, -4 },
{ 21728, 10, -4 },
{ 14801, 10, -4 },
{ -322, 10, -3 },
{ 25243, 10, -4 },
{ 24423, 10, -4 },
{ 6522, 10, -4 },
{ 66, 10, -4 },
{ 27024, 10, -4 },
{ 26204, 10, -4 },
{ 31468, 10, -4 },
{ 14664, 10, -4 },
{ 1552, 10, -4 },
{ 8009, 10, -4 },
{ 12672, 10, -4 },
{ 13492, 10, -4 },
{ -16381, 10, -4 },
{ -542, 10, -3 },
{ 36149, 10, -4 },
{ -19982, 10, -4 },
{ -11284, 10, -4 },
{ -8281, 10, -4 },
{ 512, 10, -3 },
{ 45648, 10, -4 },
{ 39034, 10, -4 },
{ 21469, 10, -4 },
{ 5105, 10, -4 },
{ -39481, 10, -4 },
{ -39481, 10, -4 },
{ -24513, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
11,
11,
12,
12,
14,
15,
16,
17,
22,
25,
26,
27,
27,
28,
28,
30,
31,
34,
35
},
aid2 {
22,
24,
24,
25,
22,
33,
29,
33,
31,
37,
18,
2,
3,
7,
25,
29,
10,
28,
30,
31,
34,
35,
36,
37,
36
}
}
}
}
}
},
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 { 781, 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 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 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 10
},
{
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 '00000371E07BF800000000000000000000000000000162C480003C40
0000000000005801FE00001E00100800000C3CE19F063DF8FFCD9600A80336F76C0082802D3112
A009D9A1B874988B78F2C0D9D19F64086F9002DBC827B490820E80000040001200000000008000
240000000000000000'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-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-d
ihydroxy-tetrahydrofuran-2-yl]methyl-[2-(1H-indol-4-yl)ethyl]amino]butanoic
acid"
},
{
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-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-d
ihydroxy-2-oxolanyl]methyl-[2-(1H-indol-4-yl)ethyl]amino]butanoic acid"
},
{
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-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-(1H-in
dol-4-yl)ethyl]amino]butanoic acid"
},
{
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-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-d
ihydroxyoxolan-2-yl]methyl-[2-(1H-indol-4-yl)ethyl]amino]butanoic acid"
},
{
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)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxida
nyl)oxolan-2-yl]methyl-[2-(1H-indol-4-yl)ethyl]amino]-2-azanyl-butanoic 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 "(2S)-4-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahy
drofuran-2-yl]methyl-[2-(1H-indol-4-yl)ethyl]amino]-2-amino-butyric 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/C24H30N8O5/c25-15(24(35)36)6-9-31(8-5-13-2-1-3-16
-14(13)4-7-27-16)10-17-19(33)20(34)23(37-17)32-12-30-18-21(26)28-11-29-22(18)3
2/h1-4,7,11-12,15,17,19-20,23,27,33-34H,5-6,8-10,25H2,(H,35,36)(H2,26,28,29)/t
15-,17+,19+,20+,23+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TYTSCDAWXBZJKA-WUASKDLJSA-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, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "510.23391609"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H30N8O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "510.5"
},
{
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=CNC2=C1)CCN(CCC(C(=O)O)N)CC3C(C(C(O3)N4C=NC5=C(
N=CN=C54)N)O)O"
},
{
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=CNC2=C1)CCN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@
H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O"
},
{
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 { 202, 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 "510.23391609"
}
},
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
}
}
}