PC-Compounds ::= {
{
id {
id cid 108194
},
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
},
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,
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,
18,
18,
20,
20,
22,
22,
23,
23,
25,
25,
26,
26,
27,
29,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
21,
28,
32,
55,
32,
33,
56,
33,
14,
16,
18,
15,
16,
20,
17,
19,
41,
19,
24,
42,
21,
24,
24,
47,
48,
28,
29,
50,
15,
17,
34,
35,
36,
37,
38,
39,
40,
19,
21,
22,
23,
25,
43,
26,
44,
27,
45,
27,
46,
28,
30,
32,
49,
31,
51,
52,
33,
53,
54
},
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,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 7,
top 15,
bottom 17,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 13,
top 30,
bottom 32,
below 49,
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
},
conformers {
{
x {
{ 12318, 10, -3 },
{ 631, 10, -2 },
{ 381, 10, -2 },
{ 531, 10, -2 },
{ 231, 10, -2 },
{ 381, 10, -2 },
{ 123398, 10, -4 },
{ 1081, 10, -2 },
{ 140719, 10, -4 },
{ 149819, 10, -4 },
{ 140878, 10, -4 },
{ 158579, 10, -4 },
{ 631, 10, -2 },
{ 123398, 10, -4 },
{ 113936, 10, -4 },
{ 113936, 10, -4 },
{ 132059, 10, -4 },
{ 132059, 10, -4 },
{ 140719, 10, -4 },
{ 981, 10, -2 },
{ 131898, 10, -4 },
{ 931, 10, -2 },
{ 931, 10, -2 },
{ 149899, 10, -4 },
{ 831, 10, -2 },
{ 831, 10, -2 },
{ 781, 10, -2 },
{ 681, 10, -2 },
{ 531, 10, -2 },
{ 481, 10, -2 },
{ 381, 10, -2 },
{ 481, 10, -2 },
{ 331, 10, -2 },
{ 122742, 10, -4 },
{ 108562, 10, -4 },
{ 116446, 10, -4 },
{ 116446, 10, -4 },
{ 108562, 10, -4 },
{ 128073, 10, -4 },
{ 136044, 10, -4 },
{ 146088, 10, -4 },
{ 155152, 10, -4 },
{ 962, 10, -2 },
{ 962, 10, -2 },
{ 8, 10, 0 },
{ 8, 10, 0 },
{ 158602, 10, -4 },
{ 163936, 10, -4 },
{ 562, 10, -2 },
{ 662, 10, -2 },
{ 53926, 10, -4 },
{ 47023, 10, -4 },
{ 32274, 10, -4 },
{ 39177, 10, -4 },
{ 35, 10, -1 },
{ 2, 10, 0 }
},
y {
{ 2248, 10, -3 },
{ 5825, 10, -4 },
{ -20156, 10, -4 },
{ -28816, 10, -4 },
{ 5825, 10, -4 },
{ 14485, 10, -4 },
{ 2165, 10, -4 },
{ -2835, 10, -4 },
{ -7835, 10, -4 },
{ 7233, 10, -4 },
{ 22858, 10, -4 },
{ 22616, 10, -4 },
{ -11495, 10, -4 },
{ -7835, 10, -4 },
{ -10882, 10, -4 },
{ 5212, 10, -4 },
{ -12835, 10, -4 },
{ 7165, 10, -4 },
{ 2165, 10, -4 },
{ -2835, 10, -4 },
{ 1758, 10, -3 },
{ 5825, 10, -4 },
{ -11495, 10, -4 },
{ 17649, 10, -4 },
{ 5825, 10, -4 },
{ -11495, 10, -4 },
{ -2835, 10, -4 },
{ -2835, 10, -4 },
{ -11495, 10, -4 },
{ -2835, 10, -4 },
{ -2835, 10, -4 },
{ -20156, 10, -4 },
{ 5825, 10, -4 },
{ -14, 10, -1 },
{ -13975, 10, -4 },
{ -16552, 10, -4 },
{ 10881, 10, -4 },
{ 8304, 10, -4 },
{ -17585, 10, -4 },
{ -17585, 10, -4 },
{ -10935, 10, -4 },
{ 4071, 10, -4 },
{ 11194, 10, -4 },
{ -16865, 10, -4 },
{ 11194, 10, -4 },
{ -16865, 10, -4 },
{ 28816, 10, -4 },
{ 19495, 10, -4 },
{ -16865, 10, -4 },
{ -16865, 10, -4 },
{ -715, 10, -4 },
{ 3271, 10, -4 },
{ -4956, 10, -4 },
{ -8941, 10, -4 },
{ -25525, 10, -4 },
{ 11194, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down
},
aid1 {
10,
10,
11,
11,
14,
18,
18,
20,
20,
22,
23,
25,
26,
29
},
aid2 {
19,
24,
21,
24,
17,
19,
21,
22,
23,
25,
26,
27,
27,
13
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 911, 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 9
},
{
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 7
},
{
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 '00000371E07BB8000000000000000000000000000001600000003040
80000000000040810000001E00100800000C28C1980431C883C00200A80225D27C008200012502
000988818864C88A6032C0D5B19461086C9602D8C9E7BCAF009E08000000000000001000000000
000000000000000000'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-[[4-(3-amino-1-oxo-4,5,6,6a,7,9-hexahydroimidazo[1,
5-f]pteridin-8-yl)benzoyl]amino]pentanedioic 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-[[[4-(3-amino-1-oxo-4,5,6,6a,7,9-hexahydroimidazo[1
,5-f]pteridin-8-yl)phenyl]-oxomethyl]amino]pentanedioic 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-[[4-(3-amino-1-oxo-4,5,6,6a,7,9-hexah
ydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic 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-[[4-(3-amino-1-oxo-4,5,6,6a,7,9-hexahydroimidazo[1,
5-f]pteridin-8-yl)benzoyl]amino]pentanedioic 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)-2-[[4-(3-azanyl-1-oxidanylidene-4,5,6,6a,7,9-hexahydr
oimidazo[1,5-f]pteridin-8-yl)phenyl]carbonylamino]pentanedioic 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)-2-[[4-(3-amino-1-keto-4,5,6,6a,7,9-hexahydroimidazo[1
,5-f]pteridin-8-yl)benzoyl]amino]glutaric 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/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-
12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5
-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QYNUQALWYRSVHF-ABLWVSNPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -5, 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 "457.17098148"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H23N7O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "457.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2CN(CN2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)
O)C(=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 "C1C2CN(CN2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CC
C(=O)O)C(=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 { 19, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "457.17098148"
}
},
count {
heavy-atom 33,
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
}
}
}