PC-Compounds ::= {
{
id {
id cid 9922398
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19
},
aid2 {
14,
15,
20,
39,
20,
21,
40,
21,
10,
13,
15,
14,
16,
29,
18,
37,
38,
11,
14,
22,
12,
23,
24,
13,
25,
26,
27,
28,
18,
17,
20,
30,
19,
31,
32,
33,
34,
21,
35,
36
},
order {
double,
double,
single,
single,
double,
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,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 11,
bottom 14,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 8,
top 20,
bottom 17,
below 30,
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,
35,
36,
37,
38,
39,
40
},
conformers {
{
x {
{ 5371, 10, -3 },
{ 4269, 10, -3 },
{ 85514, 10, -4 },
{ 73925, 10, -4 },
{ 91752, 10, -4 },
{ 7481, 10, -3 },
{ 3403, 10, -3 },
{ 59062, 10, -4 },
{ 25369, 10, -4 },
{ 4212, 10, -3 },
{ 3903, 10, -3 },
{ 2903, 10, -3 },
{ 25939, 10, -4 },
{ 5163, 10, -3 },
{ 3403, 10, -3 },
{ 68572, 10, -4 },
{ 70652, 10, -4 },
{ 25369, 10, -4 },
{ 80162, 10, -4 },
{ 76004, 10, -4 },
{ 82241, 10, -4 },
{ 4309, 10, -3 },
{ 45094, 10, -4 },
{ 38382, 10, -4 },
{ 29678, 10, -4 },
{ 22965, 10, -4 },
{ 20276, 10, -4 },
{ 22839, 10, -4 },
{ 57773, 10, -4 },
{ 63965, 10, -4 },
{ 64455, 10, -4 },
{ 69789, 10, -4 },
{ 23249, 10, -4 },
{ 19264, 10, -4 },
{ 86358, 10, -4 },
{ 81025, 10, -4 },
{ 2, 10, 0 },
{ 30739, 10, -4 },
{ 90122, 10, -4 },
{ 93041, 10, -4 }
},
y {
{ -4375, 10, -4 },
{ -12381, 10, -4 },
{ 12609, 10, -4 },
{ 25481, 10, -4 },
{ -16735, 10, -4 },
{ -20336, 10, -4 },
{ 2619, 10, -4 },
{ 12098, 10, -4 },
{ -22381, 10, -4 },
{ 8497, 10, -4 },
{ 18008, 10, -4 },
{ 18008, 10, -4 },
{ 8497, 10, -4 },
{ 5407, 10, -4 },
{ -7381, 10, -4 },
{ 9008, 10, -4 },
{ -773, 10, -4 },
{ -12381, 10, -4 },
{ -3864, 10, -4 },
{ 15699, 10, -4 },
{ -13645, 10, -4 },
{ 2373, 10, -4 },
{ 19297, 10, -4 },
{ 24174, 10, -4 },
{ 24174, 10, -4 },
{ 19297, 10, -4 },
{ 11019, 10, -4 },
{ 3128, 10, -4 },
{ 18163, 10, -4 },
{ 4859, 10, -4 },
{ -99, 10, -3 },
{ -6913, 10, -4 },
{ -6555, 10, -4 },
{ -13457, 10, -4 },
{ -3647, 10, -4 },
{ 2276, 10, -4 },
{ -25481, 10, -4 },
{ -25481, 10, -4 },
{ 16758, 10, -4 },
{ -228, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up
},
aid1 {
10,
16
},
aid2 {
14,
8
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 439, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07338000000000000000000000000000001600000000000
00000000000000000000001E00100800000828C18004000803C002000800019018000000000000
00000081880000024012008020144000041600900000BC27000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amin
o]pentanedioic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[[[(2S)-1-(2-amino-1-oxoethyl)-2-pyrrolidinyl]-oxom
ethyl]amino]pentanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2
-carbonyl]amino]pentanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amin
o]pentanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[[(2S)-1-(2-azanylethanoyl)pyrrolidin-2-yl]carbonyl
amino]pentanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[[(2S)-1-glycylprolyl]amino]glutaric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C12H19N3O6/c13-6-9(16)15-5-1-2-8(15)11(19)14-7(12
(20)21)3-4-10(17)18/h7-8H,1-6,13H2,(H,14,19)(H,17,18)(H,20,21)/t7-,8+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JJGBXTYGTKWGAT-SFYZADRCSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -51, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "301.12738533"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C12H19N3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "301.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC(N(C1)C(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1C[C@H](N(C1)C(=O)CN)C(=O)N[C@H](CCC(=O)O)C(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 15, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "301.12738533"
}
},
count {
heavy-atom 21,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}