PC-Compounds ::= {
{
id {
id cid 387447
},
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
},
element {
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
b,
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,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24,
25,
26,
26,
27
},
aid2 {
13,
28,
46,
28,
47,
20,
11,
13,
34,
12,
20,
43,
24,
26,
25,
27,
10,
11,
29,
30,
15,
16,
31,
28,
32,
13,
14,
33,
17,
35,
36,
37,
38,
39,
40,
41,
42,
18,
19,
21,
44,
22,
45,
24,
23,
48,
23,
49,
50,
25,
51,
27,
52,
53
},
order {
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 5,
top 9,
bottom 28,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 14,
bottom 13,
below 33,
parity counterclockwise,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 3403, 10, -3 },
{ 45981, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 71962, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 31951, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 }
},
y {
{ -56, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ -156, 10, -2 },
{ 94, 10, -2 },
{ -6, 10, -2 },
{ -56, 10, -2 },
{ 144, 10, -2 },
{ 94, 10, -2 },
{ 144, 10, -2 },
{ 144, 10, -2 },
{ -56, 10, -2 },
{ -6, 10, -2 },
{ -156, 10, -2 },
{ 94, 10, -2 },
{ 244, 10, -2 },
{ -206, 10, -2 },
{ -306, 10, -2 },
{ -156, 10, -2 },
{ -56, 10, -2 },
{ -356, 10, -2 },
{ -206, 10, -2 },
{ -306, 10, -2 },
{ -6, 10, -2 },
{ 94, 10, -2 },
{ -6, 10, -2 },
{ 94, 10, -2 },
{ 244, 10, -2 },
{ 4651, 10, -4 },
{ 4651, 10, -4 },
{ 175, 10, -2 },
{ 82, 10, -2 },
{ -87, 10, -2 },
{ 125, 10, -2 },
{ -21426, 10, -4 },
{ -14523, 10, -4 },
{ 14769, 10, -4 },
{ 63, 10, -2 },
{ 4031, 10, -4 },
{ 244, 10, -2 },
{ 306, 10, -2 },
{ 244, 10, -2 },
{ 56, 10, -2 },
{ -337, 10, -2 },
{ -94, 10, -2 },
{ 356, 10, -2 },
{ 356, 10, -2 },
{ -418, 10, -2 },
{ -175, 10, -2 },
{ -337, 10, -2 },
{ 125, 10, -2 },
{ -37, 10, -2 },
{ 125, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
11,
12,
17,
17,
18,
19,
21,
22,
24,
26
},
aid2 {
24,
26,
25,
27,
5,
6,
18,
19,
21,
22,
23,
23,
25,
27
}
}
}
}
}
},
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 { 5, 10, 2 }
},
{
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 4
},
{
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 9
},
{
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 '00000371E27BB8000000000000000000000000000000000000003C40
0000000000000001C000281E00100800000D28C19E043E8092C81000A803357754008280243712
2008D881B874C808607AC0D131942088209600C888C71888808E00000000000000000000000000
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 "[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylami
no)propanoyl]amino]butyl]boronic 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 "[(1R)-3-methyl-1-[[(2S)-1-oxo-2-[[oxo(2-pyrazinyl)methyl]a
mino]-3-phenylpropyl]amino]butyl]boronic 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 "[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine
-2-carbonylamino)propanoyl]amino]butyl]boronic 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 "[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylami
no)propanoyl]amino]butyl]boronic 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 "[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazin-2-ylcarbonylam
ino)propanoyl]amino]butyl]boronic 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 "[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazinoylamino)propan
oyl]amino]butyl]boronic 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/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11
-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1
-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GXJABQQUPOEUTA-RDJZCZTQSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "384.1968855"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H25BN4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "384.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "B(C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(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 "B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)
(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 { 124, 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 "384.1968855"
}
},
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
}
}
}