PC-Compounds ::= {
{
id {
id cid 67550016
},
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,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
element {
p,
o,
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
5,
6,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
5,
6,
7,
21,
15,
19,
21,
62,
63,
14,
15,
40,
12,
21,
49,
19,
22,
50,
12,
13,
35,
36,
15,
37,
17,
18,
38,
16,
19,
39,
20,
41,
42,
43,
44,
45,
46,
47,
48,
24,
25,
23,
51,
52,
26,
53,
54,
27,
55,
28,
56,
30,
31,
29,
57,
29,
58,
59,
32,
60,
33,
61,
34,
64,
34,
65,
66
},
order {
single,
single,
double,
single,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 9,
top 11,
bottom 15,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 16,
bottom 19,
below 39,
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,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
conformers {
{
x {
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 2903, 10, -3 },
{ 3903, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 111972, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 70791, 10, -4 },
{ 74776, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 7404, 10, -3 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 80431, 10, -4 },
{ 827, 10, -2 },
{ 74231, 10, -4 },
{ 6311, 10, -3 },
{ 54641, 10, -4 },
{ 5691, 10, -3 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 90666, 10, -4 },
{ 98637, 10, -4 },
{ 107297, 10, -4 },
{ 99326, 10, -4 },
{ 7404, 10, -3 },
{ 45981, 10, -4 },
{ 7404, 10, -3 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 120632, 10, -4 },
{ 106603, 10, -4 },
{ 2, 10, 0 },
{ 2283, 10, -3 },
{ 134662, 10, -4 },
{ 120632, 10, -4 },
{ 134662, 10, -4 }
},
y {
{ 25, 10, -1 },
{ 5, 10, -1 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ 3, 10, 0 },
{ 1634, 10, -3 },
{ 3366, 10, -3 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ 169, 10, -2 },
{ 319, 10, -2 },
{ -19, 10, -2 },
{ 81, 10, -2 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ 34631, 10, -4 },
{ 431, 10, -2 },
{ 45369, 10, -4 },
{ 45369, 10, -4 },
{ 431, 10, -2 },
{ 34631, 10, -4 },
{ 312, 10, -2 },
{ 12, 10, -2 },
{ -1475, 10, -3 },
{ -1475, 10, -3 },
{ -251, 10, -4 },
{ -251, 10, -4 },
{ -219, 10, -2 },
{ -219, 10, -2 },
{ -381, 10, -2 },
{ -381, 10, -2 },
{ -462, 10, -2 },
{ 12, 10, -2 },
{ -231, 10, -2 },
{ 269, 10, -2 },
{ 1634, 10, -3 },
{ -69, 10, -2 },
{ -312, 10, -2 },
{ -231, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
14,
20,
20,
24,
25,
26,
26,
27,
28,
30,
31,
32,
33
},
aid2 {
9,
8,
24,
25,
27,
28,
30,
31,
29,
29,
32,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 714, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 12
},
{
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 "2021.05.07"
},
value binary '00000371F07B38020000000000000000000000000000000000003060
00000000000000014000001E08100820000D28C19804320082C000108842215210800200002000
000888818800880860328091319420002096008888071888808E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(1S)-1-[[(1S)-1-benzyl-2-oxo-2-(2-phenylethylamino)ethyl]
carbamoyl]-3-methyl-butyl]carbamoylphosphonic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenyl
ethylamino)propan-2-yl]amino]pentan-2-yl]amino]-oxomethyl]phosphonic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl
-1-(2-phenylethylamino)propan-2-yl]amino]pentan-2-yl]carbamoylphosphonic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylet
hylamino)propan-2-yl]amino]pentan-2-yl]carbamoylphosphonic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-
phenyl-1-(2-phenylethylamino)propan-2-yl]amino]pentan-2-yl]carbamoylphosphonic
acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(1S)-1-[[(1S)-1-benzyl-2-keto-2-(phenethylamino)ethyl]car
bamoyl]-3-methyl-butyl]carbamoylphosphonic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H32N3O6P/c1-17(2)15-20(27-24(30)34(31,32)33)23
(29)26-21(16-19-11-7-4-8-12-19)22(28)25-14-13-18-9-5-3-6-10-18/h3-12,17,20-21H
,13-16H2,1-2H3,(H,25,28)(H,26,29)(H,27,30)(H2,31,32,33)/t20-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IFRUQKRGYLPFTQ-SFTDATJTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
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 "489.20287275"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H32N3O6P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "489.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NCCC2=CC=CC=C2)NC(=O)P(=
O)(O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCCC2=CC=CC=C2
)NC(=O)P(=O)(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 "2021.05.07"
},
value fval { 145, 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 "489.20287275"
}
},
count {
heavy-atom 34,
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
}
}
}