PC-Compounds ::= {
{
id {
id cid 9810996
},
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
},
element {
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
17,
18,
18,
18,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27
},
aid2 {
16,
21,
27,
19,
53,
19,
21,
10,
14,
42,
16,
17,
46,
9,
11,
12,
13,
10,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
15,
16,
41,
19,
43,
44,
18,
21,
45,
20,
47,
48,
22,
23,
24,
49,
25,
50,
26,
51,
26,
52,
54,
55,
56,
57
},
order {
double,
single,
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,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 6,
top 15,
bottom 16,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 18,
bottom 21,
below 45,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 73301, 10, -4 },
{ 53301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 73301, 10, -4 },
{ 79501, 10, -4 },
{ 73301, 10, -4 },
{ 53301, 10, -4 },
{ 47101, 10, -4 },
{ 53301, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 4269, 10, -3 },
{ 31951, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 }
},
y {
{ -5, 10, -1 },
{ -15, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ 15, 10, -1 },
{ -5, 10, -1 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 5, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 0, 10, 0 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ -3, 10, 0 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ -45, 10, -1 },
{ -5, 10, 0 },
{ -2, 10, 0 },
{ 24174, 10, -4 },
{ 31077, 10, -4 },
{ 30826, 10, -4 },
{ 23923, 10, -4 },
{ 5, 10, 0 },
{ 562, 10, -2 },
{ 5, 10, 0 },
{ 338, 10, -2 },
{ 4, 10, 0 },
{ 462, 10, -2 },
{ 462, 10, -2 },
{ 4, 10, 0 },
{ 338, 10, -2 },
{ 162, 10, -2 },
{ 119, 10, -2 },
{ 16077, 10, -4 },
{ 9174, 10, -4 },
{ -119, 10, -2 },
{ -19, 10, -2 },
{ -14174, 10, -4 },
{ -21077, 10, -4 },
{ -319, 10, -2 },
{ -319, 10, -2 },
{ -481, 10, -2 },
{ -481, 10, -2 },
{ 362, 10, -2 },
{ -562, 10, -2 },
{ -25369, 10, -4 },
{ -231, 10, -2 },
{ -14631, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
17,
20,
20,
22,
23,
24,
25
},
aid2 {
6,
7,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
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 { 495, 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 3
},
{
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 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 "2021.10.14"
},
value binary '00000371E07B38000000000000000000000000000000000000003000
00000000000000010000001E00100800000E28C19806320882C00600880221D218000200002000
000888818800880A603A809131956000269600988807BFC8A08F00000000000000000000000000
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 "(3S)-4-[[(1S)-1-benzyl-2-methoxy-2-oxo-ethyl]amino]-3-(3,3
-dimethylbutylamino)-4-oxo-butanoic 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 "(3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxo-3
-phenylpropan-2-yl]amino]-4-oxobutanoic 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 "(3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-m
ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic 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 "(3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxo-3
-phenylpropan-2-yl]amino]-4-oxobutanoic 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 "(3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxida
nylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoic 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 "(3S)-4-[[(1S)-1-benzyl-2-keto-2-methoxy-ethyl]amino]-3-(3,
3-dimethylbutylamino)-4-keto-butyric 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/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(2
5)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H
,23,24)/t15-,16-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HLIAVLHNDJUHFG-HOTGVXAUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -1, 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 "378.21547206"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H30N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "378.5"
},
{
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)(C)CCNC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)OC"
},
{
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)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC"
},
{
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 { 105, 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 "378.21547206"
}
},
count {
heavy-atom 27,
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
}
}
}