PC-Compounds ::= {
{
id {
id cid 23581846
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18
},
aid2 {
12,
31,
13,
32,
16,
33,
17,
36,
18,
37,
19,
38,
20,
39,
19,
20,
14,
15,
28,
12,
14,
16,
21,
13,
22,
15,
23,
24,
25,
26,
27,
29,
30,
18,
19,
34,
20,
35
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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 11,
above 12,
top 16,
bottom 14,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 13,
bottom 11,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 12,
bottom 15,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 19,
bottom 18,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 20,
bottom 17,
below 35,
parity counterclockwise,
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
},
conformers {
{
x {
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 1732, 10, -3 },
{ 1403, 10, -3 },
{ 33471, 10, -4 },
{ 37456, 10, -4 },
{ 7924, 10, -4 },
{ 11909, 10, -4 },
{ 2269, 10, -3 },
{ 43996, 10, -4 },
{ 36025, 10, -4 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 5404, 10, -3 },
{ 3672, 10, -3 },
{ 28059, 10, -4 },
{ 3672, 10, -3 },
{ 1732, 10, -3 },
{ 5404, 10, -3 },
{ 0, 10, 0 }
},
y {
{ 874, 10, -2 },
{ 774, 10, -2 },
{ 724, 10, -2 },
{ 281, 10, -2 },
{ 31, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 281, 10, -2 },
{ 574, 10, -2 },
{ 724, 10, -2 },
{ 774, 10, -2 },
{ 724, 10, -2 },
{ 624, 10, -2 },
{ 624, 10, -2 },
{ 774, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 786, 10, -2 },
{ 805, 10, -2 },
{ 786, 10, -2 },
{ 56574, 10, -4 },
{ 63477, 10, -4 },
{ 63477, 10, -4 },
{ 56574, 10, -4 },
{ 512, 10, -2 },
{ 8215, 10, -3 },
{ 8215, 10, -3 },
{ 905, 10, -2 },
{ 743, 10, -2 },
{ 755, 10, -2 },
{ 212, 10, -2 },
{ 1, 10, 0 },
{ 312, 10, -2 },
{ 0, 10, 0 },
{ 15, 10, -1 },
{ 162, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
11,
12,
13,
17,
18
},
aid2 {
16,
1,
2,
4,
5
}
}
}
}
}
},
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 { 243, 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 10
},
{
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 8
},
{
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 4
},
{
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 '00000371E0723C000000000000000000000000000000000000002C00
00000000000000000000001E00100800000D14E18006000802C002000800009008020000000000
00000081480000031016008000044000073000910000F310020C00000000000000000000000000
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 "(2R,3R)-2,3-dihydroxybutanedioic
acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol"
},
{
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 "(2R,3R)-2,3-dihydroxybutanedioic
acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol"
},
{
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 "(2R,3R)-2,3-dihydroxybutanedioic
acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol"
},
{
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 "(2R,3R)-2,3-dihydroxybutanedioic
acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol"
},
{
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 "(2R,3R)-2,3-bis(oxidanyl)butanedioic
acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol"
},
{
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 "(2R,3R)-2,3-dihydroxysuccinic
acid;(3R,4R,5R)-5-methylolpiperidine-3,4-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C6H13NO3.C4H6O6/c8-3-4-1-7-2-5(9)6(4)10;5-1(3(7)8
)2(6)4(9)10/h4-10H,1-3H2;1-2,5-6H,(H,7,8)(H,9,10)/t4-,5-,6-;1-,2-/m11/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ULBPPCHRAVUQMC-MUMXBIPUSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "297.10598118"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H19NO9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "297.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(C(C(CN1)O)O)CO.C(C(C(=O)O)O)(C(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@@H]([C@H]([C@@H](CN1)O)O)CO.[C@@H]([C@H](C(=O)O)O)(C(
=O)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 "2021.10.14"
},
value fval { 188, 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 "297.10598118"
}
},
count {
heavy-atom 20,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}