PC-Compounds ::= {
{
id {
id cid 439487
},
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
element {
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24
},
aid2 {
11,
12,
16,
18,
46,
17,
18,
13,
16,
32,
17,
21,
39,
24,
25,
25,
49,
50,
25,
51,
52,
12,
16,
26,
18,
27,
14,
17,
28,
15,
29,
30,
19,
20,
31,
33,
34,
35,
36,
37,
38,
22,
40,
41,
23,
42,
43,
24,
44,
45,
47,
48
},
order {
single,
single,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 16,
bottom 12,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 18,
bottom 11,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 14,
bottom 17,
below 28,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
conformers {
{
x {
{ 99651, 10, -4 },
{ 85991, 10, -4 },
{ 121972, 10, -4 },
{ 5135, 10, -3 },
{ 113312, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 104651, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 113312, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 90267, 10, -4 },
{ 109035, 10, -4 },
{ 7404, 10, -3 },
{ 74776, 10, -4 },
{ 70791, 10, -4 },
{ 6538, 10, -3 },
{ 77331, 10, -4 },
{ 6621, 10, -3 },
{ 6001, 10, -3 },
{ 5381, 10, -3 },
{ 4825, 10, -3 },
{ 45981, 10, -4 },
{ 5445, 10, -3 },
{ 6538, 10, -3 },
{ 4923, 10, -3 },
{ 45244, 10, -4 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 40569, 10, -4 },
{ 36584, 10, -4 },
{ 127341, 10, -4 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 25369, 10, -4 },
{ 2, 10, 0 },
{ 4269, 10, -3 },
{ 48059, 10, -4 }
},
y {
{ 944, 10, -3 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 231, 10, -2 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 81, 10, -2 },
{ -269, 10, -2 },
{ -419, 10, -2 },
{ -419, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 231, 10, -2 },
{ 331, 10, -2 },
{ 381, 10, -2 },
{ 231, 10, -2 },
{ 181, 10, -2 },
{ 231, 10, -2 },
{ 481, 10, -2 },
{ 331, 10, -2 },
{ 31, 10, -2 },
{ -69, 10, -2 },
{ -119, 10, -2 },
{ -219, 10, -2 },
{ -369, 10, -2 },
{ 13716, 10, -4 },
{ 13716, 10, -4 },
{ 262, 10, -2 },
{ 32023, 10, -4 },
{ 38926, 10, -4 },
{ 412, 10, -2 },
{ 119, 10, -2 },
{ 481, 10, -2 },
{ 543, 10, -2 },
{ 481, 10, -2 },
{ 38469, 10, -4 },
{ 3, 10, 0 },
{ 27731, 10, -4 },
{ 5, 10, -1 },
{ 8926, 10, -4 },
{ 2023, 10, -4 },
{ -12726, 10, -4 },
{ -5823, 10, -4 },
{ -6074, 10, -4 },
{ -12977, 10, -4 },
{ 212, 10, -2 },
{ -27726, 10, -4 },
{ -20823, 10, -4 },
{ -481, 10, -2 },
{ -388, 10, -2 },
{ -481, 10, -2 },
{ -388, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down
},
aid1 {
11,
12,
13
},
aid2 {
16,
18,
6
}
}
}
}
}
},
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 { 518, 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 5
},
{
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 11
},
{
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 '00000371E073B8000000000000000000000012000000000000000000
00000000000000000000001E00100800000D3CE18006030802C00600280001903C020000010000
00000081C800000340160080241740000736009300003F00000C00000000000000000000000000
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,3R)-3-[[(1S)-1-(4-guanidinobutylcarbamoyl)-3-methyl-bu
tyl]carbamoyl]oxirane-2-carboxylic 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 "(2R,3R)-3-[[[(2S)-1-[4-(diaminomethylideneamino)butylamino
]-4-methyl-1-oxopentan-2-yl]amino]-oxomethyl]-2-oxiranecarboxylic 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 "(2R,3R)-3-[[(2S)-1-[4-(diaminomethyli
deneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic
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 "(2R,3R)-3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]
-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic 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 "(2R,3R)-3-[[(2S)-1-[4-[bis(azanyl)methylideneamino]butylam
ino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]oxirane-2-carboxylic 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 "(2R,3R)-3-[[(1S)-1-(4-guanidinobutylcarbamoyl)-3-methyl-bu
tyl]carbamoyl]oxirane-2-carboxylic 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/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)
24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)
(H4,16,17,19)/t9-,10+,11+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LTLYEAJONXGNFG-HBNTYKKESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -9, 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 "357.20121898"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H27N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "357.41"
},
{
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)CC(C(=O)NCCCCN=C(N)N)NC(=O)C1C(O1)C(=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 "CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@H]1[C@@H](O1)C(=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 "357.20121898"
}
},
count {
heavy-atom 25,
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
}
}
}