PC-Compounds ::= {
{
id {
id cid 160913
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
18,
18
},
aid2 {
5,
7,
8,
9,
13,
15,
12,
26,
14,
27,
16,
17,
32,
33,
15,
17,
25,
18,
30,
31,
13,
14,
19,
16,
20,
15,
21,
22,
23,
24,
18,
28,
29
},
order {
single,
single,
single,
double,
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 12,
above 3,
top 14,
bottom 13,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 12,
bottom 16,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 15,
bottom 12,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 10,
bottom 14,
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,
32,
33
},
conformers {
{
x {
{ 308, 10, -2 },
{ 5999, 10, -3 },
{ 49112, 10, -4 },
{ 70868, 10, -4 },
{ 4031, 10, -3 },
{ 72238, 10, -4 },
{ 21289, 10, -4 },
{ 3389, 10, -3 },
{ 27709, 10, -4 },
{ 77591, 10, -4 },
{ 9126, 10, -3 },
{ 5499, 10, -3 },
{ 519, 10, -2 },
{ 6499, 10, -3 },
{ 6808, 10, -3 },
{ 42389, 10, -4 },
{ 7967, 10, -3 },
{ 8918, 10, -3 },
{ 57805, 10, -4 },
{ 5093, 10, -3 },
{ 71114, 10, -4 },
{ 6905, 10, -3 },
{ 36193, 10, -4 },
{ 41526, 10, -4 },
{ 82198, 10, -4 },
{ 42946, 10, -4 },
{ 68346, 10, -4 },
{ 90043, 10, -4 },
{ 95377, 10, -4 },
{ 97156, 10, -4 },
{ 86652, 10, -4 },
{ 2, 10, 0 },
{ 39954, 10, -4 }
},
y {
{ 12648, 10, -4 },
{ 2564, 10, -4 },
{ -20914, 10, -4 },
{ -20914, 10, -4 },
{ 9558, 10, -4 },
{ 16249, 10, -4 },
{ 15738, 10, -4 },
{ 22159, 10, -4 },
{ 3138, 10, -4 },
{ -223, 10, -4 },
{ 2243, 10, -3 },
{ -12824, 10, -4 },
{ -3314, 10, -4 },
{ -12824, 10, -4 },
{ -3314, 10, -4 },
{ -223, 10, -4 },
{ 9558, 10, -4 },
{ 12648, 10, -4 },
{ -18348, 10, -4 },
{ 281, 10, -3 },
{ -11854, 10, -4 },
{ 281, 10, -3 },
{ -44, 10, -3 },
{ -6363, 10, -4 },
{ -4372, 10, -4 },
{ -20266, 10, -4 },
{ -26578, 10, -4 },
{ 6509, 10, -4 },
{ 12432, 10, -4 },
{ 24346, 10, -4 },
{ 26578, 10, -4 },
{ 21803, 10, -4 },
{ 23448, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
12,
13,
14,
15
},
aid2 {
3,
16,
4,
10
}
}
}
}
}
},
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 { 346, 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 9
},
{
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 6
},
{
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 5
},
{
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 '00000371C0633C020000000000000000000000000001200000000000
00000000000000000000001E00100820000814E18006000002C007100840011010800000000000
000000808800010350020080001E4000071600930000F030020000000000000000000000000000
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,3S,4R,5R)-5-[(2-aminoacetyl)amino]-3,4-dihydroxy-tetr
ahydrofuran-2-yl]methyl dihydrogen phosphate"
},
{
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,3S,4R,5R)-5-[(2-amino-1-oxoethyl)amino]-3,4-dihydroxy
-2-oxolanyl]methyl dihydrogen phosphate"
},
{
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,3S,4R,5R)-5-[(2-aminoacet
yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate"
},
{
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,3S,4R,5R)-5-[(2-aminoacetyl)amino]-3,4-dihydroxyoxola
n-2-yl]methyl dihydrogen phosphate"
},
{
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,3S,4R,5R)-5-(2-azanylethanoylamino)-3,4-bis(oxidanyl)
oxolan-2-yl]methyl dihydrogen phosphate"
},
{
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,3S,4R,5R)-5-(glycylamino)-3,4-dihydroxy-tetrahydrofur
an-2-yl]methyl dihydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18
(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OBQMLSFOUZUIOB-SHUUEZRQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -68, 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 "286.05660244"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C7H15N2O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "286.18"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(C1C(C(C(O1)NC(=O)CN)O)O)OP(=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 "C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CN)O)O)OP(=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 { 172, 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 "286.05660244"
}
},
count {
heavy-atom 18,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}