PC-Compounds ::= {
{
id {
id cid 6438394
},
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
element {
o,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
21,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
8,
57,
10,
60,
12,
63,
19,
64,
19,
25,
9,
47,
48,
9,
10,
29,
12,
19,
11,
30,
20,
31,
32,
33,
34,
14,
15,
35,
36,
16,
37,
38,
18,
39,
40,
17,
41,
42,
24,
45,
46,
25,
43,
44,
24,
49,
22,
23,
50,
51,
25,
52,
53,
26,
54,
55,
56,
27,
58,
59,
28,
61,
62,
65,
66,
67
},
order {
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,
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 8,
above 1,
top 10,
bottom 9,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 12,
bottom 8,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 8,
bottom 11,
below 30,
parity clockwise,
type tetrahedral
},
planar {
left 20,
ltop 11,
lbottom 49,
right 24,
rtop 56,
rbottom 17,
parity opposite,
type planar
}
},
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 146613, 10, -4 },
{ 3769, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 4769, 10, -3 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 137953, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 163933, 10, -4 },
{ 155273, 10, -4 },
{ 172594, 10, -4 },
{ 85991, 10, -4 },
{ 146613, 10, -4 },
{ 181254, 10, -4 },
{ 189914, 10, -4 },
{ 198574, 10, -4 },
{ 5672, 10, -3 },
{ 6538, 10, -3 },
{ 72656, 10, -4 },
{ 64685, 10, -4 },
{ 52439, 10, -4 },
{ 52439, 10, -4 },
{ 124617, 10, -4 },
{ 116647, 10, -4 },
{ 107987, 10, -4 },
{ 115957, 10, -4 },
{ 125307, 10, -4 },
{ 133278, 10, -4 },
{ 107297, 10, -4 },
{ 99326, 10, -4 },
{ 141938, 10, -4 },
{ 133967, 10, -4 },
{ 90666, 10, -4 },
{ 98637, 10, -4 },
{ 3149, 10, -3 },
{ 4079, 10, -3 },
{ 77331, 10, -4 },
{ 159948, 10, -4 },
{ 167919, 10, -4 },
{ 159258, 10, -4 },
{ 151288, 10, -4 },
{ 176579, 10, -4 },
{ 168608, 10, -4 },
{ 85991, 10, -4 },
{ 5672, 10, -3 },
{ 177269, 10, -4 },
{ 185239, 10, -4 },
{ 6538, 10, -3 },
{ 193899, 10, -4 },
{ 185929, 10, -4 },
{ 4579, 10, -3 },
{ 2, 10, 0 },
{ 195474, 10, -4 },
{ 203944, 10, -4 },
{ 201674, 10, -4 }
},
y {
{ 17295, 10, -4 },
{ -7705, 10, -4 },
{ -15026, 10, -4 },
{ 2295, 10, -4 },
{ -12705, 10, -4 },
{ -7705, 10, -4 },
{ 10955, 10, -4 },
{ 7295, 10, -4 },
{ 2295, 10, -4 },
{ 2295, 10, -4 },
{ 7295, 10, -4 },
{ -6365, 10, -4 },
{ 7295, 10, -4 },
{ 2295, 10, -4 },
{ 2295, 10, -4 },
{ 7295, 10, -4 },
{ 2295, 10, -4 },
{ 7295, 10, -4 },
{ -2705, 10, -4 },
{ 2295, 10, -4 },
{ 2295, 10, -4 },
{ 7295, 10, -4 },
{ 7295, 10, -4 },
{ 7295, 10, -4 },
{ 2295, 10, -4 },
{ 2295, 10, -4 },
{ 7295, 10, -4 },
{ 2295, 10, -4 },
{ 10395, 10, -4 },
{ -805, 10, -4 },
{ 12044, 10, -4 },
{ 12044, 10, -4 },
{ -10351, 10, -4 },
{ -238, 10, -3 },
{ 12044, 10, -4 },
{ 12044, 10, -4 },
{ -2455, 10, -4 },
{ -2455, 10, -4 },
{ -2455, 10, -4 },
{ -2455, 10, -4 },
{ 12044, 10, -4 },
{ 12044, 10, -4 },
{ 12044, 10, -4 },
{ 12044, 10, -4 },
{ -2455, 10, -4 },
{ -2455, 10, -4 },
{ 10955, 10, -4 },
{ 16324, 10, -4 },
{ -3905, 10, -4 },
{ -2455, 10, -4 },
{ -2455, 10, -4 },
{ 12044, 10, -4 },
{ 12044, 10, -4 },
{ 12044, 10, -4 },
{ 12044, 10, -4 },
{ 13495, 10, -4 },
{ 20395, 10, -4 },
{ -2455, 10, -4 },
{ -2455, 10, -4 },
{ -10805, 10, -4 },
{ 12044, 10, -4 },
{ 12044, 10, -4 },
{ -20395, 10, -4 },
{ -805, 10, -4 },
{ -3074, 10, -4 },
{ -805, 10, -4 },
{ 7664, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up
},
aid1 {
8,
9,
10
},
aid2 {
1,
7,
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 { 468, 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 7
},
{
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 18
},
{
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 '00000371F07A38000000000000000000000000000000000000000000
00000000000000000000001E00100800000C9CA180020208004002008800A0D208000000002000
0008080180000803101600810000400007F000090003DAC8808C00000000000000000000000000
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 "(E,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-ox
o-icos-6-enoic 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 "(E,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-ox
o-6-eicosenoic 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 "(E,2S,3R,4R)-2-amino-3,4-dihyd
roxy-2-(hydroxymethyl)-14-oxoicos-6-enoic 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 "(E,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-ox
oicos-6-enoic 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 "(E,2S,3R,4R)-2-azanyl-2-(hydroxymethyl)-3,4-bis(oxidanyl)-
14-oxidanylidene-icos-6-enoic 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 "(E,2S,3R,4R)-2-amino-3,4-dihydroxy-14-keto-2-methylol-eico
s-6-enoic 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/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12
-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H
2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZZIKIHCNFWXKDY-GNTQXERDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -1, 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 "401.27773796"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H39NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "401.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)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 "CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@@](CO)(C(=O)O)N)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 { 141, 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 "401.27773796"
}
},
count {
heavy-atom 28,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}