PC-Compounds ::= {
{
id {
id cid 15341110
},
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
},
element {
ca,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 2
},
{
aid 4,
value -1
},
{
aid 6,
value -1
}
}
},
bonds {
aid1 {
2,
3,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
20,
20,
20,
22,
22,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
29,
30,
30,
30,
32,
32,
32
},
aid2 {
21,
31,
33,
33,
34,
34,
15,
18,
20,
16,
19,
40,
17,
22,
44,
19,
23,
45,
21,
23,
23,
54,
55,
27,
31,
53,
16,
17,
35,
36,
37,
38,
39,
19,
21,
41,
42,
43,
24,
25,
28,
46,
29,
47,
28,
29,
31,
30,
33,
48,
49,
50,
32,
51,
52,
34,
56,
57
},
order {
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 8,
top 17,
bottom 16,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 14,
top 30,
bottom 33,
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
},
conformers {
{
x {
{ 153177, 10, -4 },
{ 4269, 10, -3 },
{ 121196, 10, -4 },
{ 143268, 10, -4 },
{ 127542, 10, -4 },
{ 161134, 10, -4 },
{ 172147, 10, -4 },
{ 6029, 10, -3 },
{ 6029, 10, -3 },
{ 86671, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 129914, 10, -4 },
{ 6935, 10, -3 },
{ 6935, 10, -3 },
{ 77991, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 60174, 10, -4 },
{ 4269, 10, -3 },
{ 95312, 10, -4 },
{ 3403, 10, -3 },
{ 103991, 10, -4 },
{ 95273, 10, -4 },
{ 112593, 10, -4 },
{ 138555, 10, -4 },
{ 112632, 10, -4 },
{ 103914, 10, -4 },
{ 146512, 10, -4 },
{ 121234, 10, -4 },
{ 156421, 10, -4 },
{ 137211, 10, -4 },
{ 162478, 10, -4 },
{ 69314, 10, -4 },
{ 71441, 10, -4 },
{ 75459, 10, -4 },
{ 81958, 10, -4 },
{ 73988, 10, -4 },
{ 60218, 10, -4 },
{ 66374, 10, -4 },
{ 60102, 10, -4 },
{ 53974, 10, -4 },
{ 86694, 10, -4 },
{ 4269, 10, -3 },
{ 104015, 10, -4 },
{ 89892, 10, -4 },
{ 138173, 10, -4 },
{ 118013, 10, -4 },
{ 10389, 10, -3 },
{ 141607, 10, -4 },
{ 148906, 10, -4 },
{ 129938, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 155635, 10, -4 },
{ 162158, 10, -4 }
},
y {
{ 30616, 10, -4 },
{ 5931, 10, -4 },
{ 21339, 10, -4 },
{ 29272, 10, -4 },
{ 23866, 10, -4 },
{ 24558, 10, -4 },
{ 12098, 10, -4 },
{ -3723, 10, -4 },
{ -24416, 10, -4 },
{ -8794, 10, -4 },
{ -24069, 10, -4 },
{ -9069, 10, -4 },
{ -24069, 10, -4 },
{ 6372, 10, -4 },
{ -8861, 10, -4 },
{ -19278, 10, -4 },
{ -3828, 10, -4 },
{ -9069, 10, -4 },
{ -19069, 10, -4 },
{ 6277, 10, -4 },
{ -4069, 10, -4 },
{ -3761, 10, -4 },
{ -19069, 10, -4 },
{ -8728, 10, -4 },
{ 6239, 10, -4 },
{ 6306, 10, -4 },
{ 11406, 10, -4 },
{ -3694, 10, -4 },
{ 11272, 10, -4 },
{ 5349, 10, -4 },
{ 11339, 10, -4 },
{ 6692, 10, -4 },
{ 21315, 10, -4 },
{ 14649, 10, -4 },
{ -2661, 10, -4 },
{ -25114, 10, -4 },
{ -18216, 10, -4 },
{ 937, 10, -4 },
{ 906, 10, -4 },
{ -30616, 10, -4 },
{ 6348, 10, -4 },
{ 12476, 10, -4 },
{ 6205, 10, -4 },
{ -14994, 10, -4 },
{ -30269, 10, -4 },
{ -14928, 10, -4 },
{ 9318, 10, -4 },
{ 5218, 10, -4 },
{ -6774, 10, -4 },
{ 17472, 10, -4 },
{ 1556, 10, -4 },
{ -37, 10, -3 },
{ 172, 10, -4 },
{ -20969, 10, -4 },
{ -30269, 10, -4 },
{ 542, 10, -4 },
{ 4342, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down
},
aid1 {
11,
11,
12,
12,
15,
18,
18,
22,
22,
24,
25,
26,
26,
27
},
aid2 {
19,
23,
21,
23,
17,
19,
21,
24,
25,
28,
29,
28,
29,
14
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 854, 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 5
},
{
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 7
},
{
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 '00000371E07BB8000000080000000000000000000000000000003040
80000000000000810000001E00100000000C28C1980433C883C00000A80225D27C008200012502
000988818864C88A6032C0D5B19421086C9602D8C9C7BCAF009E08000000000000001000000000
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 "calcium;(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-t
etrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate"
},
{
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 "calcium;(2S)-2-[[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-
tetrahydropteridin-6-yl]methylamino]phenyl]-oxomethyl]amino]pentanedioate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "calcium;(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4
-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "calcium;(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-t
etrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "calcium;(2S)-2-[[4-[[(6S)-2-azanyl-5-methyl-4-oxidanyliden
e-1,6,7,8-tetrahydropteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioa
te"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "calcium;(2S)-2-[[4-[[(6S)-2-amino-4-keto-5-methyl-1,6,7,8-
tetrahydropteridin-6-yl]methylamino]benzoyl]amino]glutarate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(
21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,2
2H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);/q;+2/p-2/t12-,13-
;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VWBBRFHSPXRJQD-QNTKWALQSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "497.1335723"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H23CaN7O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "497.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O
-])C(=O)[O-].[Ca+2]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](
CCC(=O)[O-])C(=O)[O-].[Ca+2]"
},
{
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 { 204, 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 "497.1335723"
}
},
count {
heavy-atom 34,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}