PC-Compounds ::= {
{
id {
id cid 69771587
},
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,
67,
68,
69,
70
},
element {
p,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
33,
34
},
aid2 {
2,
3,
5,
11,
55,
56,
15,
22,
10,
11,
39,
15,
19,
52,
22,
33,
59,
12,
15,
35,
14,
36,
13,
37,
38,
17,
18,
40,
16,
41,
42,
20,
43,
44,
45,
46,
47,
48,
49,
50,
21,
22,
51,
24,
25,
23,
53,
54,
28,
29,
26,
57,
27,
58,
30,
60,
30,
61,
31,
62,
32,
63,
64,
34,
65,
34,
66,
67,
68,
69,
70
},
order {
single,
single,
double,
single,
single,
single,
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,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 12,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 7,
bottom 14,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 8,
top 21,
bottom 22,
below 51,
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,
67,
68,
69,
70
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 58301, 10, -4 },
{ 3732, 10, -3 },
{ 68301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 49272, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 6001, 10, -3 },
{ 2866, 10, -3 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 77331, 10, -4 },
{ 61401, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 14631, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 77522, 10, -4 },
{ 85991, 10, -4 },
{ 83722, 10, -4 },
{ 45981, 10, -4 }
},
y {
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 3366, 10, -3 },
{ -1, 10, 0 },
{ 1634, 10, -3 },
{ -35, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ 35, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ 4, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ 5, 10, 0 },
{ 35, 10, -1 },
{ 55, 10, -1 },
{ 4, 10, 0 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ 5, 10, 0 },
{ -5, 10, 0 },
{ -5, 10, 0 },
{ -25, 10, -1 },
{ -55, 10, -1 },
{ 112, 10, -2 },
{ 169, 10, -2 },
{ 1475, 10, -3 },
{ 1475, 10, -3 },
{ 69, 10, -2 },
{ 112, 10, -2 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 33923, 10, -4 },
{ 40826, 10, -4 },
{ 15369, 10, -4 },
{ 131, 10, -2 },
{ 4631, 10, -4 },
{ -5, 10, -1 },
{ -112, 10, -2 },
{ -5, 10, -1 },
{ -169, 10, -2 },
{ -69, 10, -2 },
{ -19174, 10, -4 },
{ -26077, 10, -4 },
{ 269, 10, -2 },
{ 3903, 10, -3 },
{ 531, 10, -2 },
{ 288, 10, -2 },
{ -138, 10, -2 },
{ 612, 10, -2 },
{ 369, 10, -2 },
{ -369, 10, -2 },
{ -369, 10, -2 },
{ 531, 10, -2 },
{ -531, 10, -2 },
{ -531, 10, -2 },
{ -30369, 10, -4 },
{ -281, 10, -2 },
{ -19631, 10, -4 },
{ -612, 10, -2 }
},
style {
annotation {
wedge-down,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
19,
20,
20,
23,
23,
24,
25,
26,
27,
28,
29,
31,
32
},
aid2 {
7,
14,
8,
24,
25,
28,
29,
26,
27,
30,
30,
31,
32,
34,
34
}
}
}
}
}
},
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 { 672, 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 13
},
{
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 '00000371F07B38020000000000000000000000000000000000003060
00000000000000014000001E08100820000D28C99804320082C000108842215210800200002000
000888818800880860328091319420002096008888071888808E00000000000000000000000000
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 "[1-[[(1S)-1-[[(1S)-1-benzyl-2-(methylamino)-2-oxo-ethyl]ca
rbamoyl]-3-methyl-butyl]amino]-3-phenyl-propyl]phosphonic 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 "[1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenyl
propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-phenylpropyl]phosphonic 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 "[1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-
1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-phenylpropyl]phosph
onic 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 "[1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenyl
propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-phenylpropyl]phosphonic 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 "[1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxidanyliden
e-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-phenyl-prop
yl]phosphonic 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 "[1-[[(1S)-1-[[(1S)-1-benzyl-2-keto-2-(methylamino)ethyl]ca
rbamoyl]-3-methyl-butyl]amino]-3-phenyl-propyl]phosphonic 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/C25H36N3O5P/c1-18(2)16-21(27-23(34(31,32)33)15-14
-19-10-6-4-7-11-19)25(30)28-22(24(29)26-3)17-20-12-8-5-9-13-20/h4-13,18,21-23,
27H,14-17H2,1-3H3,(H,26,29)(H,28,30)(H2,31,32,33)/t21-,22-,23?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LYFTYDBNWKYIJK-OJSMNCEXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 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 "489.23925826"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H36N3O5P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "489.5"
},
{
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)NC(CC1=CC=CC=C1)C(=O)NC)NC(CCC2=CC=CC=C2)P(=O
)(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)N[C@@H](CC1=CC=CC=C1)C(=O)NC)NC(CCC2=CC=
CC=C2)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 "2021.10.14"
},
value fval { 128, 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 "489.23925826"
}
},
count {
heavy-atom 34,
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
}
}
}