PC-Compounds ::= {
{
id {
id cid 107817
},
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,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
15,
15,
17,
17,
17,
18,
18,
19,
19,
19
},
aid2 {
10,
29,
14,
16,
18,
38,
20,
39,
20,
12,
14,
27,
16,
17,
31,
15,
32,
33,
11,
12,
14,
13,
21,
22,
23,
24,
15,
25,
26,
16,
28,
18,
20,
30,
19,
34,
35,
36,
37
},
order {
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 11,
bottom 12,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 9,
top 13,
bottom 16,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 8,
top 18,
bottom 20,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 17,
bottom 19,
below 34,
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,
34,
35,
36,
37,
38,
39
},
conformers {
{
x {
{ 58671, 10, -4 },
{ 616, 10, -2 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 78671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 78671, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 74776, 10, -4 },
{ 70791, 10, -4 },
{ 84871, 10, -4 },
{ 78671, 10, -4 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 83055, 10, -4 },
{ 6538, 10, -3 },
{ 55571, 10, -4 },
{ 4269, 10, -3 },
{ 5672, 10, -3 },
{ 68671, 10, -4 },
{ 7404, 10, -3 },
{ 4269, 10, -3 },
{ 5445, 10, -3 },
{ 5672, 10, -3 },
{ 4825, 10, -3 },
{ 3403, 10, -3 },
{ 2, 10, 0 }
},
y {
{ -24564, 10, -4 },
{ -41636, 10, -4 },
{ 436, 10, -4 },
{ 35436, 10, -4 },
{ 20436, 10, -4 },
{ 5436, 10, -4 },
{ -34564, 10, -4 },
{ 15436, 10, -4 },
{ 5436, 10, -4 },
{ -24564, 10, -4 },
{ -14564, 10, -4 },
{ -24564, 10, -4 },
{ -9564, 10, -4 },
{ -34564, 10, -4 },
{ 436, 10, -4 },
{ 5436, 10, -4 },
{ 20436, 10, -4 },
{ 30436, 10, -4 },
{ 35436, 10, -4 },
{ 15436, 10, -4 },
{ -15641, 10, -4 },
{ -8738, 10, -4 },
{ -24564, 10, -4 },
{ -18364, 10, -4 },
{ -8488, 10, -4 },
{ -15391, 10, -4 },
{ -38948, 10, -4 },
{ -2664, 10, -4 },
{ -29934, 10, -4 },
{ 14236, 10, -4 },
{ 18536, 10, -4 },
{ 11636, 10, -4 },
{ 2336, 10, -4 },
{ 36636, 10, -4 },
{ 30066, 10, -4 },
{ 38536, 10, -4 },
{ 40805, 10, -4 },
{ 41636, 10, -4 },
{ 17336, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
10,
15,
17,
18
},
aid2 {
1,
9,
8,
4
}
}
}
}
}
},
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 { 415, 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 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 7
},
{
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 '00000371E07338000000000000000000000000005800000000000000
00000000000000000000001E00100800000C7CE18006020802C002000800019018020000000000
00000081C8000002501E008020144000053600900001B81D025C00000000000000000000000000
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 "(2S,3R)-2-[[(2S)-2-amino-4-[(3S)-3-hydroxy-2-oxo-azetidin-
3-yl]butanoyl]amino]-3-hydroxy-butanoic 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 "(2S,3R)-2-[[(2S)-2-amino-4-[(3S)-3-hydroxy-2-oxo-3-azetidi
nyl]-1-oxobutyl]amino]-3-hydroxybutanoic 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 "(2S,3R)-2-[[(2S)-2-amino-4-[(3S)-3-hydroxy-2-oxoazetidin-3-yl]butanoyl]amino]-3-hydroxybutanoic 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 "(2S,3R)-2-[[(2S)-2-amino-4-[(3S)-3-hydroxy-2-oxoazetidin-3
-yl]butanoyl]amino]-3-hydroxybutanoic 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 "(2S,3R)-2-[[(2S)-2-azanyl-4-[(3S)-3-oxidanyl-2-oxidanylide
ne-azetidin-3-yl]butanoyl]amino]-3-oxidanyl-butanoic 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 "(2S,3R)-2-[[(2S)-2-amino-4-[(3S)-3-hydroxy-2-keto-azetidin
-3-yl]butanoyl]amino]-3-hydroxy-butyric 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/C11H19N3O6/c1-5(15)7(9(17)18)14-8(16)6(12)2-3-11(
20)4-13-10(11)19/h5-7,15,20H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)/t5-,6+,7
+,11+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BFSBNVPBVGFFCF-WDOVLDDZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -52, 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 "289.12738533"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C11H19N3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "289.29"
},
{
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(C(=O)O)NC(=O)C(CCC1(CNC1=O)O)N)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]([C@@H](C(=O)O)NC(=O)[C@H](CC[C@@]1(CNC1=O)O)N)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 { 162, 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 "289.12738533"
}
},
count {
heavy-atom 20,
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
}
}
}