PC-Compounds ::= {
{
id {
id cid 122313
},
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,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
18,
18,
20,
21,
22,
22,
22
},
aid2 {
16,
17,
19,
23,
40,
23,
11,
17,
32,
13,
16,
33,
18,
21,
19,
22,
36,
20,
21,
12,
16,
24,
14,
25,
26,
15,
19,
27,
17,
28,
29,
18,
30,
31,
20,
34,
35,
37,
23,
38,
39
},
order {
double,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 11,
above 6,
top 12,
bottom 16,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 15,
bottom 19,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 8,
top 15,
bottom 20,
below 34,
parity any,
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 {
{ 57281, 10, -4 },
{ 2, 10, 0 },
{ 89086, 10, -4 },
{ 9028, 10, -3 },
{ 73338, 10, -4 },
{ 37601, 10, -4 },
{ 62633, 10, -4 },
{ 91823, 10, -4 },
{ 77496, 10, -4 },
{ 96823, 10, -4 },
{ 45691, 10, -4 },
{ 42601, 10, -4 },
{ 72144, 10, -4 },
{ 32601, 10, -4 },
{ 74223, 10, -4 },
{ 55202, 10, -4 },
{ 29511, 10, -4 },
{ 83733, 10, -4 },
{ 79575, 10, -4 },
{ 86823, 10, -4 },
{ 99914, 10, -4 },
{ 84927, 10, -4 },
{ 82848, 10, -4 },
{ 46661, 10, -4 },
{ 48665, 10, -4 },
{ 41953, 10, -4 },
{ 67536, 10, -4 },
{ 33249, 10, -4 },
{ 26536, 10, -4 },
{ 68026, 10, -4 },
{ 7336, 10, -3 },
{ 37601, 10, -4 },
{ 61344, 10, -4 },
{ 82763, 10, -4 },
{ 83179, 10, -4 },
{ 71599, 10, -4 },
{ 10581, 10, -3 },
{ 88213, 10, -4 },
{ 90676, 10, -4 },
{ 88991, 10, -4 }
},
y {
{ -25042, 10, -4 },
{ -15261, 10, -4 },
{ -8058, 10, -4 },
{ 27977, 10, -4 },
{ 24376, 10, -4 },
{ -18048, 10, -4 },
{ -8569, 10, -4 },
{ -18653, 10, -4 },
{ 4813, 10, -4 },
{ -34042, 10, -4 },
{ -12171, 10, -4 },
{ -266, 10, -3 },
{ -1166, 10, -3 },
{ -266, 10, -3 },
{ -21441, 10, -4 },
{ -15261, 10, -4 },
{ -12171, 10, -4 },
{ -24531, 10, -4 },
{ -4968, 10, -4 },
{ -34042, 10, -4 },
{ -24531, 10, -4 },
{ 11504, 10, -4 },
{ 21286, 10, -4 },
{ -18294, 10, -4 },
{ -1371, 10, -4 },
{ 3506, 10, -4 },
{ -15808, 10, -4 },
{ 3506, 10, -4 },
{ -1371, 10, -4 },
{ -21657, 10, -4 },
{ -27581, 10, -4 },
{ -24248, 10, -4 },
{ -2505, 10, -4 },
{ -18408, 10, -4 },
{ -39058, 10, -4 },
{ 6729, 10, -4 },
{ -22615, 10, -4 },
{ 6247, 10, -4 },
{ 13827, 10, -4 },
{ 34042, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wavy
},
aid1 {
11,
13,
18
},
aid2 {
16,
7,
15
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 573, 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 6
},
{
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 '00000371E073B8000000000000000000000000000001620000000000
00000000000000000000001E00100800000828C18004010802C00200280011B13C000000010000
00000081B8000002401200C0201400000016009000001C03000000000000000000000000000000
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 "2-[[(2S)-3-(4H-imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-
carbonyl]amino]propanoyl]amino]acetic 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 "2-[[(2S)-3-(4H-imidazol-4-yl)-1-oxo-2-[[oxo-[(2S)-5-oxo-2-
pyrrolidinyl]methyl]amino]propyl]amino]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[[(2S)-3-(4H-imidazol-4-yl)-2-[[(2S
)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[[(2S)-3-(4H-imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-
carbonyl]amino]propanoyl]amino]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[[(2S)-3-(4H-imidazol-4-yl)-2-[[(2S)-5-oxidanylidenepyrr
olidin-2-yl]carbonylamino]propanoyl]amino]ethanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[[(2S)-3-(4H-imidazol-4-yl)-2-[[(2S)-5-ketoprolyl]amino]
propanoyl]amino]acetic 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/C13H17N5O5/c19-10-2-1-8(17-10)13(23)18-9(3-7-4-14
-6-16-7)12(22)15-5-11(20)21/h4,6-9H,1-3,5H2,(H,15,22)(H,17,19)(H,18,23)(H,20,2
1)/t7?,8-,9-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VTKWFWXOVZIATL-NPPUSCPJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -24, 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 "323.12296866"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C13H17N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "323.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC(=O)NC1C(=O)NC(CC2C=NC=N2)C(=O)NCC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC(=O)N[C@@H]1C(=O)N[C@@H](CC2C=NC=N2)C(=O)NCC(=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 { 149, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "323.12296866"
}
},
count {
heavy-atom 23,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}