PC-Compounds ::= {
{
id {
id cid 70689325
},
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
},
element {
k,
mg,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 1
},
{
aid 2,
value 2
},
{
aid 4,
value -1
},
{
aid 7,
value -1
},
{
aid 9,
value -1
}
}
},
bonds {
aid1 {
3,
3,
4,
5,
6,
7,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16
},
aid2 {
18,
31,
17,
17,
18,
19,
19,
20,
20,
13,
27,
28,
14,
29,
30,
15,
17,
21,
16,
19,
22,
18,
23,
24,
20,
25,
26
},
order {
single,
single,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 11,
top 15,
bottom 17,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 16,
bottom 19,
below 22,
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
},
conformers {
{
x {
{ 57331, 10, -4 },
{ 46169, 10, -4 },
{ 5369, 10, -4 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 3835, 10, -3 },
{ 22366, 10, -4 },
{ 46169, 10, -4 },
{ 40576, 10, -4 },
{ 3135, 10, -3 },
{ 14262, 10, -4 },
{ 3135, 10, -3 },
{ 24262, 10, -4 },
{ 2269, 10, -3 },
{ 28601, 10, -4 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 28601, 10, -4 },
{ 3835, 10, -3 },
{ 3672, 10, -3 },
{ 20964, 10, -4 },
{ 26675, 10, -4 },
{ 18705, 10, -4 },
{ 28601, 10, -4 },
{ 22556, 10, -4 },
{ 25981, 10, -4 },
{ 3672, 10, -3 },
{ 11162, 10, -4 },
{ 11162, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 181, 10, -2 },
{ 59928, 10, -4 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 31, 10, -2 },
{ 53693, 10, -4 },
{ 481, 10, -2 },
{ 69928, 10, -4 },
{ 85912, 10, -4 },
{ 31, 10, -2 },
{ 64928, 10, -4 },
{ 131, 10, -2 },
{ 64928, 10, -4 },
{ 181, 10, -2 },
{ 73938, 10, -4 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 55918, 10, -4 },
{ 76163, 10, -4 },
{ 1, 10, 0 },
{ 70178, 10, -4 },
{ 22849, 10, -4 },
{ 22849, 10, -4 },
{ 80138, 10, -4 },
{ 75317, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 70297, 10, -4 },
{ 59559, 10, -4 },
{ 15, 10, -1 }
},
style {
annotation {
wedge-up,
wedge-up
},
aid1 {
13,
14
},
aid2 {
11,
12
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 249, 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 10
},
{
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 3
},
{
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 3
},
{
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 '00000371C0733C000040200000000000000000000000000000000000
00000000000000000000001E00100800000828C180040008004002000800009008000000000000
000000818000000200180000000040000610000000004300000000000000000000000000000000
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 "magnesium;potassium;(2S)-2-aminobutanedioate;(2S)-2-amino-
4-hydroxy-4-oxo-butanoate"
},
{
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 "magnesium;potassium;(2S)-2-aminobutanedioate;(2S)-2-amino-
4-hydroxy-4-oxobutanoate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "magnesium;potassium;(2S)-2-aminobutanedioate;(2S
)-2-amino-4-hydroxy-4-oxobutanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "magnesium;potassium;(2S)-2-aminobutanedioate;(2S)-2-amino-
4-hydroxy-4-oxobutanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "magnesium;potassium;(2S)-2-azanylbutanedioate;(2S)-2-azany
l-4-oxidanyl-4-oxidanylidene-butanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "magnesium;potassium;(2S)-2-amino-4-hydroxy-4-keto-butyrate
;(2S)-2-aminosuccinate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/2C4H7NO4.K.Mg/c2*5-2(4(8)9)1-3(6)7;;/h2*2H,1,5H2,
(H,6,7)(H,8,9);;/q;;+1;+2/p-3/t2*2-;;/m00../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YTMMNVKFROGRME-NVKWYWNSSA-K"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "326.0002885"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C8H11KMgN2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "326.59"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)[O-])N)C(=O)[O-].[Mg+2].[K
+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C([C@@H](C(=O)[O-])N)C(=O)O.C([C@@H](C(=O)[O-])N)C(=O)[O-]
.[Mg+2].[K+]"
},
{
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 { 21, 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 "326.0002885"
}
},
count {
heavy-atom 20,
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 4,
tautomers -1
}
}
}