PC-Compounds ::= {
{
id {
id cid 91443
},
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
},
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
28,
29,
29,
29
},
aid2 {
20,
30,
31,
54,
31,
32,
55,
32,
14,
17,
38,
15,
18,
39,
16,
19,
40,
18,
21,
41,
20,
21,
22,
30,
47,
21,
52,
53,
15,
16,
33,
34,
35,
36,
37,
18,
20,
24,
25,
23,
31,
42,
29,
43,
44,
27,
45,
28,
46,
27,
28,
30,
48,
49,
32,
50,
51
},
order {
double,
double,
single,
single,
double,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 7,
top 15,
bottom 16,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 12,
top 23,
bottom 31,
below 42,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 121196, 10, -4 },
{ 155875, 10, -4 },
{ 147273, 10, -4 },
{ 155759, 10, -4 },
{ 138439, 10, -4 },
{ 6029, 10, -3 },
{ 6029, 10, -3 },
{ 86671, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 129914, 10, -4 },
{ 25369, 10, -4 },
{ 6935, 10, -3 },
{ 6935, 10, -3 },
{ 77991, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 95312, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 138555, 10, -4 },
{ 138516, 10, -4 },
{ 103991, 10, -4 },
{ 95273, 10, -4 },
{ 112593, 10, -4 },
{ 112632, 10, -4 },
{ 103914, 10, -4 },
{ 147157, 10, -4 },
{ 121234, 10, -4 },
{ 147234, 10, -4 },
{ 147118, 10, -4 },
{ 69314, 10, -4 },
{ 71441, 10, -4 },
{ 75459, 10, -4 },
{ 81958, 10, -4 },
{ 73988, 10, -4 },
{ 60218, 10, -4 },
{ 60218, 10, -4 },
{ 86694, 10, -4 },
{ 4269, 10, -3 },
{ 138579, 10, -4 },
{ 136373, 10, -4 },
{ 132414, 10, -4 },
{ 104015, 10, -4 },
{ 89892, 10, -4 },
{ 129938, 10, -4 },
{ 118013, 10, -4 },
{ 10389, 10, -3 },
{ 1493, 10, -2 },
{ 153259, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 161256, 10, -4 },
{ 155735, 10, -4 }
},
y {
{ -2598, 10, -4 },
{ 1281, 10, -3 },
{ 2944, 10, -4 },
{ -12089, 10, -4 },
{ 32944, 10, -4 },
{ 32877, 10, -4 },
{ -12251, 10, -4 },
{ -32944, 10, -4 },
{ -17323, 10, -4 },
{ -32598, 10, -4 },
{ -17598, 10, -4 },
{ -2156, 10, -4 },
{ -32598, 10, -4 },
{ -1739, 10, -3 },
{ -27806, 10, -4 },
{ -12356, 10, -4 },
{ -17598, 10, -4 },
{ -27598, 10, -4 },
{ -12289, 10, -4 },
{ -12598, 10, -4 },
{ -27598, 10, -4 },
{ 2877, 10, -4 },
{ 12877, 10, -4 },
{ -17256, 10, -4 },
{ -2289, 10, -4 },
{ -2223, 10, -4 },
{ -12223, 10, -4 },
{ 2744, 10, -4 },
{ 17911, 10, -4 },
{ 2811, 10, -4 },
{ -2089, 10, -4 },
{ 27911, 10, -4 },
{ -1119, 10, -3 },
{ -33643, 10, -4 },
{ -26745, 10, -4 },
{ -7591, 10, -4 },
{ -7622, 10, -4 },
{ -6051, 10, -4 },
{ -39144, 10, -4 },
{ -23523, 10, -4 },
{ -38798, 10, -4 },
{ -3323, 10, -4 },
{ 18695, 10, -4 },
{ 11777, 10, -4 },
{ -23456, 10, -4 },
{ 79, 10, -3 },
{ -8356, 10, -4 },
{ -15302, 10, -4 },
{ 8944, 10, -4 },
{ 12093, 10, -4 },
{ 19011, 10, -4 },
{ -29498, 10, -4 },
{ -38798, 10, -4 },
{ -135, 10, -4 },
{ 39144, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
14,
17,
17,
19,
19,
22,
24,
25,
26,
26
},
aid2 {
18,
21,
20,
21,
16,
18,
20,
24,
25,
12,
27,
28,
27,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 834, 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 8
},
{
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 '00000371E07BB8000000000000000000000000000000000000003040
80000000000000810000001E00100800000C28C1980431C882C00200A80225D27C008200012502
000988818864C88A6032C0D5B19461086C9602D8C9C7BCAF009E08000000000000001000000000
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-5,6,7,8-tetrahydro-1H-pteridin-
6-yl)methylamino]benzoyl]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-5,6,7,8-tetrahydro-1H-pteridin
-6-yl)methylamino]phenyl]-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-5,6,7,8-tetrahydro-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-5,6,7,8-tetrahydro-1H-pteridin-
6-yl)methylamino]benzoyl]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-5,6,7,8-tetrahydro-1
H-pteridin-6-yl)methylamino]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-5,6,7,8-tetrahydro-1H-pteridin
-6-yl)methylamino]benzoyl]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/C19H23N7O6/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/h1-4,11-12,21,23H,5
-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MSTNYGQPCMXVAQ-KIYNQFGBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -6, 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 "445.17098148"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H23N7O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1C(NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C
(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1C(NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=
O)O)C(=O)O"
},
{
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 { 207, 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 "445.17098148"
}
},
count {
heavy-atom 32,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}