PC-Compounds ::= {
{
id {
id cid 6037
},
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
},
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
26,
28,
28,
30
},
aid2 {
19,
47,
17,
19,
27,
49,
27,
31,
14,
17,
38,
20,
21,
43,
26,
28,
29,
32,
48,
29,
30,
31,
32,
32,
50,
51,
15,
19,
33,
16,
34,
35,
27,
36,
37,
18,
22,
23,
24,
25,
26,
39,
40,
24,
41,
25,
42,
44,
45,
30,
29,
31,
46
},
order {
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 7,
top 15,
bottom 19,
below 33,
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
},
conformers {
{
x {
{ 155875, 10, -4 },
{ 121196, 10, -4 },
{ 147273, 10, -4 },
{ 155759, 10, -4 },
{ 138439, 10, -4 },
{ 4269, 10, -3 },
{ 129914, 10, -4 },
{ 86671, 10, -4 },
{ 6029, 10, -3 },
{ 4269, 10, -3 },
{ 6029, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 138555, 10, -4 },
{ 138516, 10, -4 },
{ 147157, 10, -4 },
{ 121234, 10, -4 },
{ 112593, 10, -4 },
{ 147234, 10, -4 },
{ 95312, 10, -4 },
{ 77991, 10, -4 },
{ 112632, 10, -4 },
{ 103914, 10, -4 },
{ 103991, 10, -4 },
{ 95273, 10, -4 },
{ 6935, 10, -3 },
{ 147118, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 6935, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 138579, 10, -4 },
{ 136373, 10, -4 },
{ 132414, 10, -4 },
{ 1493, 10, -2 },
{ 153259, 10, -4 },
{ 129938, 10, -4 },
{ 81958, 10, -4 },
{ 73988, 10, -4 },
{ 118013, 10, -4 },
{ 10389, 10, -3 },
{ 86694, 10, -4 },
{ 104015, 10, -4 },
{ 89892, 10, -4 },
{ 74708, 10, -4 },
{ 161256, 10, -4 },
{ 4269, 10, -3 },
{ 155735, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
{ 2771, 10, -4 },
{ 12637, 10, -4 },
{ -12262, 10, -4 },
{ 32771, 10, -4 },
{ 32704, 10, -4 },
{ -2771, 10, -4 },
{ -2329, 10, -4 },
{ -17496, 10, -4 },
{ -12424, 10, -4 },
{ -32771, 10, -4 },
{ -33117, 10, -4 },
{ -17771, 10, -4 },
{ -32771, 10, -4 },
{ 2704, 10, -4 },
{ 12704, 10, -4 },
{ 17738, 10, -4 },
{ 2638, 10, -4 },
{ -2396, 10, -4 },
{ -2262, 10, -4 },
{ -12462, 10, -4 },
{ -12529, 10, -4 },
{ -12396, 10, -4 },
{ 2571, 10, -4 },
{ -17429, 10, -4 },
{ -2463, 10, -4 },
{ -17563, 10, -4 },
{ 27738, 10, -4 },
{ -17771, 10, -4 },
{ -27771, 10, -4 },
{ -27979, 10, -4 },
{ -12771, 10, -4 },
{ -27771, 10, -4 },
{ -3496, 10, -4 },
{ 18522, 10, -4 },
{ 11604, 10, -4 },
{ 1192, 10, -3 },
{ 18838, 10, -4 },
{ -8529, 10, -4 },
{ -7764, 10, -4 },
{ -7795, 10, -4 },
{ -15475, 10, -4 },
{ 8771, 10, -4 },
{ -23696, 10, -4 },
{ -23629, 10, -4 },
{ 617, 10, -4 },
{ -311, 10, -2 },
{ -308, 10, -4 },
{ -38971, 10, -4 },
{ 38971, 10, -4 },
{ -29671, 10, -4 },
{ -38971, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
11,
11,
12,
12,
14,
18,
18,
20,
20,
22,
23,
26,
28,
28
},
aid2 {
26,
28,
29,
32,
29,
30,
31,
32,
7,
22,
23,
24,
25,
24,
25,
30,
29,
31
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 767, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BB8000000000000000000000000000000000000003C40
8000000000000081C000001E00100800000C28C19E043DF892C81200A80337F77C0082802D3712
2009D881B874C88A607AC0DDB19461886C9602D8C9E7BCAF009E08000000000000001000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]be
nzoyl]amino]pentanedioic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]p
henyl]-oxomethyl]amino]pentanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)
methylamino]benzoyl]amino]pentanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]be
nzoyl]amino]pentanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[4-[(2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)met
hylamino]phenyl]carbonylamino]pentanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[4-[(2-amino-4-keto-1H-pteridin-6-yl)methylamino]b
enzoyl]amino]glutaric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22
-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2
,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OVBPIULPVIDEAO-LBPRGKRZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -11, 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 "441.13968135"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H19N7O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "441.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N
=C(N3)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C
(=O)N=C(N3)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 209, 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 "441.13968135"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}