PC-Compounds ::= {
{
id {
id cid 104802
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
15,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20
},
aid2 {
16,
21,
22,
41,
22,
23,
42,
23,
16,
19,
33,
14,
36,
37,
18,
21,
38,
17,
24,
24,
43,
44,
24,
45,
46,
14,
15,
25,
26,
16,
27,
17,
28,
29,
30,
31,
20,
22,
32,
21,
34,
35,
23,
39,
40
},
order {
double,
double,
single,
single,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 8,
top 13,
bottom 16,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 9,
top 20,
bottom 22,
below 32,
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
},
conformers {
{
x {
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 88546, 10, -4 },
{ 92531, 10, -4 },
{ 100021, 10, -4 },
{ 109417, 10, -4 },
{ 105432, 10, -4 },
{ 97206, 10, -4 },
{ 101191, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 72656, 10, -4 },
{ 64685, 10, -4 },
{ 108681, 10, -4 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 120632, 10, -4 },
{ 126002, 10, -4 },
{ 103312, 10, -4 },
{ 97942, 10, -4 }
},
y {
{ 331, 10, -2 },
{ 81, 10, -2 },
{ 181, 10, -2 },
{ 331, 10, -2 },
{ -69, 10, -2 },
{ 81, 10, -2 },
{ 181, 10, -2 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ -119, 10, -2 },
{ -269, 10, -2 },
{ -269, 10, -2 },
{ 81, 10, -2 },
{ 181, 10, -2 },
{ 31, 10, -2 },
{ 231, 10, -2 },
{ -69, 10, -2 },
{ 181, 10, -2 },
{ 231, 10, -2 },
{ 81, 10, -2 },
{ 181, 10, -2 },
{ 231, 10, -2 },
{ 31, 10, -2 },
{ -219, 10, -2 },
{ 9177, 10, -4 },
{ 2274, 10, -4 },
{ 15, 10, -1 },
{ 2023, 10, -4 },
{ 8926, 10, -4 },
{ -5823, 10, -4 },
{ -12726, 10, -4 },
{ 243, 10, -2 },
{ 119, 10, -2 },
{ 27849, 10, -4 },
{ 27849, 10, -4 },
{ 2, 10, 0 },
{ 293, 10, -2 },
{ 293, 10, -2 },
{ 2274, 10, -4 },
{ 9177, 10, -4 },
{ 212, 10, -2 },
{ -1, 10, 0 },
{ -331, 10, -2 },
{ -238, 10, -2 },
{ -331, 10, -2 },
{ -238, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up
},
aid1 {
14,
18
},
aid2 {
8,
9
}
}
}
}
}
},
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 { 504, 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 8
},
{
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 7
},
{
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 11
},
{
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 '00000371E073B8000000000000000000000000000000000000000000
00000000000000000000001E00100800000828C18004010802C00200280001903C000000010000
0000008188000002401A0080201440000616009000005B01000000000000000000000000000000
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-[[2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]acet
yl]amino]butanedioic 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-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-ox
opentyl]amino]-1-oxoethyl]amino]butanedioic 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-[[2-[[(2S)-2-amino-5-(diaminomethylid
eneamino)pentanoyl]amino]acetyl]amino]butanedioic 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-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)penta
noyl]amino]acetyl]amino]butanedioic 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-[2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]p
entanoyl]amino]ethanoylamino]butanedioic 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-[[2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]acet
yl]amino]succinic 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/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(1
9)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(
H4,14,15,16)/t6-,7-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IYMAXBFPHPZYIK-BQBZGAKWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "346.16008244"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C12H22N6O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "346.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(CC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)N)CN=C(N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(C[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)N)CN=C(N)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 { 223, 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 "346.16008244"
}
},
count {
heavy-atom 24,
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
}
}
}