PC-Compounds ::= {
{
id {
id cid 69723075
},
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
},
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,
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,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28
},
aid2 {
3,
4,
6,
20,
13,
55,
56,
21,
10,
14,
33,
13,
15,
45,
21,
27,
52,
11,
13,
29,
12,
30,
31,
17,
18,
32,
16,
34,
35,
19,
21,
36,
20,
37,
38,
39,
40,
41,
42,
43,
44,
22,
46,
47,
48,
49,
23,
24,
25,
50,
26,
51,
28,
53,
28,
54,
57,
58,
59,
60
},
order {
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 13,
bottom 11,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 19,
bottom 21,
below 36,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 71962, 10, -4 },
{ 2366, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 49272, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 68671, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 57741, 10, -4 },
{ 49272, 10, -4 },
{ 51541, 10, -4 },
{ 68671, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 80622, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 2, 10, 0 },
{ 3986, 10, -3 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 54641, 10, -4 }
},
y {
{ 419, 10, -2 },
{ -81, 10, -2 },
{ 469, 10, -2 },
{ 5056, 10, -3 },
{ -331, 10, -2 },
{ 3324, 10, -3 },
{ 119, 10, -2 },
{ -81, 10, -2 },
{ -181, 10, -2 },
{ 69, 10, -2 },
{ 119, 10, -2 },
{ 219, 10, -2 },
{ -31, 10, -2 },
{ 219, 10, -2 },
{ -181, 10, -2 },
{ 269, 10, -2 },
{ 269, 10, -2 },
{ 269, 10, -2 },
{ -231, 10, -2 },
{ 369, 10, -2 },
{ -231, 10, -2 },
{ -331, 10, -2 },
{ -381, 10, -2 },
{ -381, 10, -2 },
{ -481, 10, -2 },
{ -481, 10, -2 },
{ -231, 10, -2 },
{ -531, 10, -2 },
{ 38, 10, -2 },
{ 6074, 10, -4 },
{ 12977, 10, -4 },
{ 188, 10, -2 },
{ 88, 10, -2 },
{ 20823, 10, -4 },
{ 27726, 10, -4 },
{ -15, 10, -1 },
{ 27977, 10, -4 },
{ 21074, 10, -4 },
{ 21531, 10, -4 },
{ 3, 10, 0 },
{ 32269, 10, -4 },
{ 32269, 10, -4 },
{ 3, 10, 0 },
{ 21531, 10, -4 },
{ -5, 10, -1 },
{ -17274, 10, -4 },
{ -24177, 10, -4 },
{ 35823, 10, -4 },
{ 42726, 10, -4 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -119, 10, -2 },
{ -512, 10, -2 },
{ -512, 10, -2 },
{ 531, 10, -2 },
{ 5056, 10, -3 },
{ -28469, 10, -4 },
{ -262, 10, -2 },
{ -17731, 10, -4 },
{ -593, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
15,
22,
22,
23,
24,
25,
26
},
aid2 {
7,
8,
23,
24,
25,
26,
28,
28
}
}
}
}
}
},
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 { 532, 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 '00000371F07B38020000000000000000000000000000000000003000
00000000000000010000001E08100820000D28C99804320082C000108842215210800200002000
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 "3-[[(1R)-1-[[(1S)-1-benzyl-2-(methylamino)-2-oxo-ethyl]car
bamoyl]-3-methyl-butyl]amino]propylphosphonic 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 "3-[[(2R)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylp
ropan-2-yl]amino]-1-oxopentan-2-yl]amino]propylphosphonic 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 "3-[[(2R)-4-methyl-1-[[(2S)-1-(methylamino)-1
-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propylphosphonic 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 "3-[[(2R)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylp
ropan-2-yl]amino]-1-oxopentan-2-yl]amino]propylphosphonic 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 "3-[[(2R)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxidanylidene
-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]propylphosphoni
c 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 "3-[[(1R)-1-[[(1S)-1-benzyl-2-keto-2-(methylamino)ethyl]car
bamoyl]-3-methyl-butyl]amino]propylphosphonic 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/C19H32N3O5P/c1-14(2)12-16(21-10-7-11-28(25,26)27)
19(24)22-17(18(23)20-3)13-15-8-5-4-6-9-15/h4-6,8-9,14,16-17,21H,7,10-13H2,1-3H
3,(H,20,23)(H,22,24)(H2,25,26,27)/t16-,17+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IFFQQEMKUWYPKO-SJORKVTESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -15, 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 "413.20795813"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H32N3O5P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "413.4"
},
{
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)NC)NCCCP(=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)NC)NCCCP(=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 { 128, 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 "413.20795813"
}
},
count {
heavy-atom 28,
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
}
}
}