PC-Compounds ::= {
{
id {
id cid 441445
},
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
},
element {
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
15,
16,
16,
16,
17,
17,
17,
18,
18
},
aid2 {
14,
34,
14,
15,
19,
37,
19,
12,
15,
28,
18,
35,
36,
9,
10,
11,
20,
10,
21,
22,
13,
12,
23,
24,
14,
25,
26,
27,
16,
17,
29,
30,
18,
31,
32,
19,
33
},
order {
single,
single,
double,
double,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 11,
bottom 10,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 11,
bottom 14,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 7,
top 17,
bottom 19,
below 33,
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
},
conformers {
{
x {
{ 4866, 10, -3 },
{ 3366, 10, -3 },
{ 5866, 10, -3 },
{ 10366, 10, -3 },
{ 8866, 10, -3 },
{ 5866, 10, -3 },
{ 9366, 10, -3 },
{ 3366, 10, -3 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 4366, 10, -3 },
{ 4866, 10, -3 },
{ 2, 10, 0 },
{ 4366, 10, -3 },
{ 6366, 10, -3 },
{ 7366, 10, -3 },
{ 7866, 10, -3 },
{ 8866, 10, -3 },
{ 9366, 10, -3 },
{ 35265, 10, -4 },
{ 2712, 10, -3 },
{ 18894, 10, -4 },
{ 42584, 10, -4 },
{ 49486, 10, -4 },
{ 5176, 10, -3 },
{ 138, 10, -2 },
{ 231, 10, -2 },
{ 6176, 10, -3 },
{ 72584, 10, -4 },
{ 79486, 10, -4 },
{ 79737, 10, -4 },
{ 72834, 10, -4 },
{ 9486, 10, -3 },
{ 4556, 10, -3 },
{ 9986, 10, -3 },
{ 9056, 10, -3 },
{ 10676, 10, -3 }
},
y {
{ 1116, 10, -3 },
{ 25, 10, -2 },
{ 1116, 10, -3 },
{ 1982, 10, -3 },
{ 28481, 10, -4 },
{ -616, 10, -3 },
{ 25, 10, -2 },
{ -1482, 10, -3 },
{ -9821, 10, -4 },
{ -1982, 10, -3 },
{ -1482, 10, -3 },
{ -616, 10, -3 },
{ -28481, 10, -4 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 1116, 10, -3 },
{ 1116, 10, -3 },
{ 1982, 10, -3 },
{ -8832, 10, -4 },
{ -3994, 10, -4 },
{ -8744, 10, -4 },
{ -20926, 10, -4 },
{ -16941, 10, -4 },
{ -1153, 10, -3 },
{ -28481, 10, -4 },
{ -3385, 10, -3 },
{ -1153, 10, -3 },
{ -3606, 10, -4 },
{ 379, 10, -4 },
{ 17266, 10, -4 },
{ 13281, 10, -4 },
{ 1116, 10, -3 },
{ 1653, 10, -3 },
{ 25, 10, -2 },
{ -2869, 10, -4 },
{ 2519, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up
},
aid1 {
8,
12,
18
},
aid2 {
11,
6,
7
}
}
}
}
}
},
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 { 407, 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 6
},
{
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 4
},
{
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 8
},
{
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 '00000371E07338000000000000000000000018000000000000000000
00000000000000000000001E00100800000D28C18004000802C00200880201D218000000002000
000000818800080200120081200440000496009000019C5F020C00000000000000000000000000
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)-2-amino-5-[[(1S)-1-carboxy-2-[(1S)-2-methylenecyclopr
opyl]ethyl]amino]-5-oxo-pentanoic 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)-2-amino-5-[[(1S)-1-carboxy-2-[(1S)-2-methylenecyclopr
opyl]ethyl]amino]-5-oxopentanoic 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)-2-amino-5-[[(1S)-1-carboxy-2-[(1S)-2-methylidenecyclopropyl]ethyl]amino]-5-oxopentanoic 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)-2-amino-5-[[(1S)-1-carboxy-2-[(1S)-2-methylidenecyclo
propyl]ethyl]amino]-5-oxopentanoic 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)-2-azanyl-5-[[(2S)-3-[(1S)-2-methylidenecyclopropyl]-1
-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic 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)-2-amino-5-[[(1S)-1-carboxy-2-[(1S)-2-methylenecyclopr
opyl]ethyl]amino]-5-keto-valeric 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/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8
(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-,9-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UYDZYCPIQSRXKU-CIUDSAMLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -32, 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 "270.12157168"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C12H18N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "270.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C=C1CC1CC(C(=O)O)NC(=O)CCC(C(=O)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=C1C[C@H]1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)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 { 13, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "270.12157168"
}
},
count {
heavy-atom 19,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}