PC-Compounds ::= {
{
id {
id cid 9816401
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16
},
aid2 {
12,
13,
9,
15,
10,
28,
13,
29,
14,
33,
17,
34,
17,
11,
25,
26,
10,
11,
18,
12,
19,
13,
20,
14,
21,
22,
23,
24,
16,
17,
27,
30,
31,
32
},
order {
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,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 2,
top 10,
bottom 11,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 9,
bottom 12,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 13,
bottom 9,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 10,
bottom 14,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 11,
bottom 4,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 17,
bottom 16,
below 27,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 5672, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 6538, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 2, 10, 0 },
{ 6001, 10, -3 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
{ 2155, 10, -3 },
{ -845, 10, -3 },
{ 155, 10, -3 },
{ 2155, 10, -3 },
{ 3155, 10, -3 },
{ -2845, 10, -3 },
{ -2845, 10, -3 },
{ 155, 10, -3 },
{ 155, 10, -3 },
{ 655, 10, -3 },
{ 655, 10, -3 },
{ 1655, 10, -3 },
{ 1655, 10, -3 },
{ 2155, 10, -3 },
{ -1345, 10, -3 },
{ -845, 10, -3 },
{ -2345, 10, -3 },
{ -155, 10, -3 },
{ 35, 10, -3 },
{ 965, 10, -3 },
{ 2275, 10, -3 },
{ 2275, 10, -3 },
{ 22627, 10, -4 },
{ 15724, 10, -4 },
{ 465, 10, -3 },
{ -465, 10, -3 },
{ -725, 10, -3 },
{ 465, 10, -3 },
{ 2775, 10, -3 },
{ -3081, 10, -4 },
{ -535, 10, -3 },
{ -13819, 10, -4 },
{ 3465, 10, -3 },
{ -3465, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
9,
10,
11,
12,
13,
15
},
aid2 {
2,
3,
8,
14,
4,
2
}
}
}
}
}
},
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 { 274, 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 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 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 '00000371E07238000000000000000000000000000000000000002400
00000000000000000000001E0010080000083CF180070208004006000800009008020000000000
00000081400000131002008004034000071000070001F070050000000000000000000000000000
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)-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxym
ethyl)tetrahydropyran-4-yl]oxypropanoic 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 "(2R)-2-[[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxy
methyl)-4-oxanyl]oxy]propanoic 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 "(2R)-2-[(2S,3R,4R,5S,6<
I>R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic 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 "(2R)-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxym
ethyl)oxan-4-yl]oxypropanoic 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 "(2R)-2-[(2R,3S,4R,5R,6S)-5-azanyl-2-(hydroxymethyl)-3,6-bi
s(oxidanyl)oxan-4-yl]oxypropanoic 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 "(2R)-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-methylol-
tetrahydropyran-4-yl]oxypropionic 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/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(
7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MSFSPUZXLOGKHJ-GLPGPYIRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -46, 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 "251.10050188"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C9H17NO7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "251.23"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C(=O)O)OC1C(C(OC(C1O)CO)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 "C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)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 { 143, 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 "251.10050188"
}
},
count {
heavy-atom 17,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}