PC-Compounds ::= {
{
id {
id cid 60150479
},
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,
68,
69,
70
},
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,
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,
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,
11,
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,
22,
22,
23,
24,
25,
25,
25,
26,
27,
27,
28,
28,
30,
30,
31,
33,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
14,
17,
15,
49,
16,
52,
32,
70,
32,
18,
19,
20,
17,
23,
24,
24,
26,
23,
34,
27,
60,
61,
31,
33,
63,
29,
34,
29,
66,
67,
15,
18,
39,
16,
40,
17,
41,
42,
43,
44,
21,
45,
46,
22,
47,
48,
25,
50,
51,
27,
53,
54,
26,
55,
28,
56,
57,
29,
32,
58,
30,
31,
33,
35,
59,
36,
62,
37,
64,
38,
65,
38,
68,
69
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 1,
top 15,
bottom 18,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 16,
bottom 14,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 17,
bottom 15,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 7,
bottom 16,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 10,
top 22,
bottom 32,
below 58,
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,
68,
69,
70
},
conformers {
{
x {
{ 59405, 10, -4 },
{ 46844, 10, -4 },
{ 34026, 10, -4 },
{ 109053, 10, -4 },
{ 91824, 10, -4 },
{ 76651, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 111109, 10, -4 },
{ 112971, 10, -4 },
{ 2, 10, 0 },
{ 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 },
{ 9388, 10, -3 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 87836, 10, -4 },
{ 3732, 10, -3 },
{ 10198, 10, -3 },
{ 96964, 10, -4 },
{ 2866, 10, -3 },
{ 99006, 10, -4 },
{ 105577, 10, -4 },
{ 100952, 10, -4 },
{ 108951, 10, -4 },
{ 2, 10, 0 },
{ 93128, 10, -4 },
{ 113018, 10, -4 },
{ 97195, 10, -4 },
{ 107141, 10, -4 },
{ 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 },
{ 92992, 10, -4 },
{ 88318, 10, -4 },
{ 30935, 10, -4 },
{ 90404, 10, -4 },
{ 98332, 10, -4 },
{ 58819, 10, -4 },
{ 81652, 10, -4 },
{ 86326, 10, -4 },
{ 102618, 10, -4 },
{ 106226, 10, -4 },
{ 116131, 10, -4 },
{ 111746, 10, -4 },
{ 14631, 10, -4 },
{ 119033, 10, -4 },
{ 86962, 10, -4 },
{ 119184, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 93551, 10, -4 },
{ 109662, 10, -4 },
{ 108415, 10, -4 }
},
y {
{ 1438, 10, -4 },
{ 24061, 10, -4 },
{ 6482, 10, -4 },
{ 36674, 10, -4 },
{ 34894, 10, -4 },
{ 13219, 10, -4 },
{ -11141, 10, -4 },
{ -27235, 10, -4 },
{ -9188, 10, -4 },
{ 1678, 10, -3 },
{ -16524, 10, -4 },
{ -24188, 10, -4 },
{ -39188, 10, -4 },
{ 11438, 10, -4 },
{ 14545, 10, -4 },
{ 6465, 10, -4 },
{ -1636, 10, -4 },
{ 17302, 10, -4 },
{ 3272, 10, -4 },
{ 19083, 10, -4 },
{ -811, 10, -4 },
{ 14999, 10, -4 },
{ -14188, 10, -4 },
{ -19188, 10, -4 },
{ -10758, 10, -4 },
{ -24188, 10, -4 },
{ 20863, 10, -4 },
{ -14842, 10, -4 },
{ -29188, 10, -4 },
{ -2457, 10, -3 },
{ -9879, 10, -4 },
{ 3081, 10, -3 },
{ -25616, 10, -4 },
{ -14188, 10, -4 },
{ -32661, 10, -4 },
{ -34751, 10, -4 },
{ -41796, 10, -4 },
{ -42841, 10, -4 },
{ 8614, 10, -4 },
{ 18921, 10, -4 },
{ 11994, 10, -4 },
{ -6027, 10, -4 },
{ 22436, 10, -4 },
{ 21617, 10, -4 },
{ 3715, 10, -4 },
{ -2741, 10, -4 },
{ 24217, 10, -4 },
{ 23397, 10, -4 },
{ 28661, 10, -4 },
{ -1255, 10, -4 },
{ 5202, 10, -4 },
{ 11857, 10, -4 },
{ 9865, 10, -4 },
{ 10685, 10, -4 },
{ -19188, 10, -4 },
{ -10315, 10, -4 },
{ -16772, 10, -4 },
{ 14696, 10, -4 },
{ -3713, 10, -4 },
{ 20416, 10, -4 },
{ 10613, 10, -4 },
{ -11088, 10, -4 },
{ -15224, 10, -4 },
{ -32012, 10, -4 },
{ -35399, 10, -4 },
{ -42288, 10, -4 },
{ -42288, 10, -4 },
{ -46812, 10, -4 },
{ -48505, 10, -4 },
{ 42841, 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,
23,
26,
27,
28,
28,
30,
30,
33,
35,
36,
37
},
aid2 {
23,
24,
24,
26,
23,
34,
31,
33,
29,
34,
18,
2,
3,
7,
26,
29,
10,
30,
31,
33,
35,
36,
37,
38,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 797, 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 11
},
{
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 '00000371F07BF800000000000000000000000000000162C480003C40
0000000000005801FE00001E00100800000C3CE19F063DF8FFCD9600A80336F76C0082802D3112
A009D9A1B874988B78F2C0D9D19F64086F9002DBC827B490C20E80000000000200000000000000
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-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-d
ihydroxy-tetrahydrofuran-2-yl]methyl-[3-(1H-indol-3-yl)propyl]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-[3-(1H-indol-3-yl)propyl]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-[3-(1H-in
dol-3-yl)propyl]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-[3-(1H-indol-3-yl)propyl]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-[3-(1H-indol-3-yl)propyl]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-[3-(1H-indol-3-yl)propyl]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/C25H32N8O5/c26-16(25(36)37)7-9-32(8-3-4-14-10-28-
17-6-2-1-5-15(14)17)11-18-20(34)21(35)24(38-18)33-13-31-19-22(27)29-12-30-23(1
9)33/h1-2,5-6,10,12-13,16,18,20-21,24,28,34-35H,3-4,7-9,11,26H2,(H,36,37)(H2,2
7,29,30)/t16-,18+,20+,21+,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NBJDYKFSUAAWRE-RJGKEJCXSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -17, 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 "524.24956615"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H32N8O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.6"
},
{
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)CCCN(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(=C1)C(=CN2)CCCN(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 "524.24956615"
}
},
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 1,
tautomers -1
}
}
}