PC-Compounds ::= {
{
id {
id cid 119593
},
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
},
element {
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
22,
22,
24,
24,
25
},
aid2 {
26,
52,
26,
27,
53,
27,
13,
16,
21,
19,
23,
45,
16,
23,
20,
23,
15,
48,
49,
22,
50,
51,
12,
13,
28,
29,
14,
30,
31,
32,
33,
15,
34,
35,
26,
36,
20,
18,
19,
37,
38,
22,
39,
40,
41,
42,
24,
25,
43,
27,
44,
25,
46,
47
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 9,
top 14,
bottom 26,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 10,
top 18,
bottom 27,
below 44,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 1336, 10, -2 },
{ 1186, 10, -2 },
{ 54641, 10, -4 },
{ 886, 10, -2 },
{ 72764, 10, -4 },
{ 72764, 10, -4 },
{ 45981, 10, -4 },
{ 1236, 10, -2 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 1036, 10, -2 },
{ 1086, 10, -2 },
{ 936, 10, -2 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 1186, 10, -2 },
{ 786, 10, -2 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 1236, 10, -2 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 3732, 10, -3 },
{ 102523, 10, -4 },
{ 109426, 10, -4 },
{ 109676, 10, -4 },
{ 102773, 10, -4 },
{ 94676, 10, -4 },
{ 87774, 10, -4 },
{ 40611, 10, -4 },
{ 1155, 10, -2 },
{ 917, 10, -2 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 45981, 10, -4 },
{ 5135, 10, -3 },
{ 1298, 10, -2 },
{ 1205, 10, -2 },
{ 23291, 10, -4 },
{ 1367, 10, -2 }
},
y {
{ -4827, 10, -3 },
{ -3327, 10, -3 },
{ 4271, 10, -3 },
{ 5137, 10, -3 },
{ 6729, 10, -4 },
{ 1673, 10, -3 },
{ 8682, 10, -4 },
{ 24777, 10, -4 },
{ -3827, 10, -3 },
{ 2539, 10, -3 },
{ -8271, 10, -4 },
{ -1827, 10, -3 },
{ -3271, 10, -4 },
{ -2327, 10, -3 },
{ -3327, 10, -3 },
{ 1173, 10, -3 },
{ 2539, 10, -3 },
{ 3405, 10, -3 },
{ 2539, 10, -3 },
{ 2173, 10, -3 },
{ 1173, 10, -3 },
{ 3405, 10, -3 },
{ 1673, 10, -3 },
{ 2673, 10, -3 },
{ 2173, 10, -3 },
{ -3827, 10, -3 },
{ 4271, 10, -3 },
{ -2444, 10, -4 },
{ -9347, 10, -4 },
{ -24097, 10, -4 },
{ -17194, 10, -4 },
{ -9097, 10, -4 },
{ -2194, 10, -4 },
{ -17444, 10, -4 },
{ -24347, 10, -4 },
{ -3947, 10, -3 },
{ 19284, 10, -4 },
{ 23269, 10, -4 },
{ 40156, 10, -4 },
{ 3617, 10, -3 },
{ 31496, 10, -4 },
{ 2751, 10, -3 },
{ 8629, 10, -4 },
{ 28681, 10, -4 },
{ 1136, 10, -3 },
{ 3293, 10, -3 },
{ 2483, 10, -3 },
{ -4447, 10, -3 },
{ -3517, 10, -3 },
{ 2539, 10, -3 },
{ 2002, 10, -3 },
{ -5137, 10, -3 },
{ 4808, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic
},
aid1 {
5,
5,
7,
7,
8,
8,
15,
20,
21,
22,
24
},
aid2 {
16,
21,
16,
23,
20,
23,
9,
24,
25,
10,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 494, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 12
},
{
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 "2021.10.14"
},
value binary '00000371E07BB8000000000000000000000000000001600000002C00
00000000000058018000001E00100800000828C197043DF8BFCC1200A80136F76C0082802D3112
A009D8A1B874988A68F2C099919460086C9002C8C8279859020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-amino-6-[2-[[(4S)-4-amino-4-carboxy-butyl]amino]imi
dazo[4,5-b]pyridin-4-yl]hexanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-amino-6-[2-[[(4S)-4-amino-4-carboxybutyl]amino]-4-i
midazo[4,5-b]pyridinyl]hexanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-amino-6-[2-[[(4S)-4-amino-4-carboxybu
tyl]amino]imidazo[4,5-b]pyridin-4-yl]hexanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-amino-6-[2-[[(4S)-4-amino-4-carboxybutyl]amino]imid
azo[4,5-b]pyridin-4-yl]hexanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-azanyl-6-[2-[[(4S)-4-azanyl-5-oxidanyl-5-oxidanylid
ene-pentyl]amino]imidazo[4,5-b]pyridin-4-yl]hexanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-amino-6-[2-[[(4S)-4-amino-4-carboxy-butyl]amino]imi
dazo[4,5-b]pyridin-4-yl]hexanoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H26N6O4/c18-11(15(24)25)5-1-2-9-23-10-4-7-13-1
4(23)22-17(21-13)20-8-3-6-12(19)16(26)27/h4,7,10-12H,1-3,5-6,8-9,18-19H2,(H,20
,21)(H,24,25)(H,26,27)/t11-,12-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AYEKKSTZQYEZPU-RYUDHWBXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -47, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "378.20155333"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H26N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "378.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CN(C2=NC(=NC2=C1)NCCCC(C(=O)O)N)CCCCC(C(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CN(C2=NC(=NC2=C1)NCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 169, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "378.20155333"
}
},
count {
heavy-atom 27,
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 1,
tautomers -1
}
}
}