PC-Compounds ::= {
{
id {
id cid 69679535
},
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,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
33,
33,
33,
34,
34,
34,
36,
36,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
41,
42,
42,
44,
44,
45,
45,
47,
47,
47,
49,
49,
49,
50,
50
},
aid2 {
32,
76,
32,
35,
77,
35,
41,
91,
43,
92,
46,
93,
43,
48,
94,
48,
50,
100,
51,
101,
51,
23,
25,
56,
24,
63,
64,
29,
71,
72,
37,
82,
83,
42,
89,
90,
49,
98,
99,
21,
22,
25,
24,
52,
53,
23,
26,
28,
32,
54,
55,
30,
57,
29,
33,
34,
58,
31,
59,
35,
60,
31,
61,
62,
65,
66,
67,
68,
69,
70,
37,
38,
73,
74,
43,
75,
39,
40,
44,
78,
45,
79,
42,
47,
80,
48,
81,
46,
84,
46,
85,
86,
87,
88,
50,
51,
95,
96,
97
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 15,
top 21,
bottom 32,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 16,
top 27,
bottom 35,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 17,
top 36,
bottom 43,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 5,
top 42,
bottom 47,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 18,
top 41,
bottom 48,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 19,
top 50,
bottom 51,
below 95,
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,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101
},
conformers {
{
x {
{ 180015, 10, -4 },
{ 163552, 10, -4 },
{ 62079, 10, -4 },
{ 70739, 10, -4 },
{ 9672, 10, -3 },
{ 9239, 10, -3 },
{ 7507, 10, -3 },
{ 7507, 10, -3 },
{ 62079, 10, -4 },
{ 70739, 10, -4 },
{ 5369, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 154232, 10, -4 },
{ 173802, 10, -4 },
{ 794, 10, -2 },
{ 9239, 10, -3 },
{ 794, 10, -2 },
{ 5369, 10, -4 },
{ 154232, 10, -4 },
{ 157339, 10, -4 },
{ 14477, 10, -3 },
{ 14477, 10, -3 },
{ 167124, 10, -4 },
{ 160068, 10, -4 },
{ 136109, 10, -4 },
{ 8806, 10, -3 },
{ 136109, 10, -4 },
{ 794, 10, -2 },
{ 127449, 10, -4 },
{ 127449, 10, -4 },
{ 17023, 10, -3 },
{ 9672, 10, -3 },
{ 8806, 10, -3 },
{ 70739, 10, -4 },
{ 7507, 10, -3 },
{ 8373, 10, -3 },
{ 7507, 10, -3 },
{ 8373, 10, -3 },
{ 66409, 10, -4 },
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{ 794, 10, -2 },
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{ 66409, 10, -4 },
{ 7507, 10, -3 },
{ 8806, 10, -3 },
{ 70739, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 157133, 10, -4 },
{ 1512, 10, -2 },
{ 165198, 10, -4 },
{ 166268, 10, -4 },
{ 156158, 10, -4 },
{ 136109, 10, -4 },
{ 8806, 10, -3 },
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{ 7403, 10, -3 },
{ 12208, 10, -3 },
{ 12208, 10, -3 },
{ 179869, 10, -4 },
{ 171876, 10, -4 },
{ 9362, 10, -3 },
{ 10209, 10, -3 },
{ 9982, 10, -3 },
{ 9426, 10, -3 },
{ 8806, 10, -3 },
{ 8186, 10, -3 },
{ 7403, 10, -3 },
{ 84769, 10, -4 },
{ 72949, 10, -4 },
{ 68964, 10, -4 },
{ 89099, 10, -4 },
{ 181941, 10, -4 },
{ 5671, 10, -3 },
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{ 9239, 10, -3 },
{ 697, 10, -2 },
{ 5671, 10, -3 },
{ 866, 10, -3 },
{ 1615, 10, -3 },
{ 20135, 10, -4 },
{ 0, 10, 0 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 3672, 10, -3 }
},
y {
{ 109685, 10, -4 },
{ 115066, 10, -4 },
{ 6739, 10, -3 },
{ 8239, 10, -3 },
{ 131, 10, -2 },
{ 171681, 10, -4 },
{ 111681, 10, -4 },
{ 171681, 10, -4 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 7704, 10, -3 },
{ 9204, 10, -3 },
{ 10704, 10, -3 },
{ 70455, 10, -4 },
{ 90674, 10, -4 },
{ 5739, 10, -3 },
{ 151681, 10, -4 },
{ 31, 10, -2 },
{ 9704, 10, -3 },
{ 8655, 10, -3 },
{ 96055, 10, -4 },
{ 83503, 10, -4 },
{ 73503, 10, -4 },
{ 98117, 10, -4 },
{ 78503, 10, -4 },
{ 88503, 10, -4 },
{ 7239, 10, -3 },
{ 68503, 10, -4 },
{ 6739, 10, -3 },
{ 83503, 10, -4 },
{ 73503, 10, -4 },
{ 107623, 10, -4 },
{ 6739, 10, -3 },
{ 8239, 10, -3 },
{ 7239, 10, -3 },
{ 151681, 10, -4 },
{ 156681, 10, -4 },
{ 141681, 10, -4 },
{ 136681, 10, -4 },
{ 136681, 10, -4 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 166681, 10, -4 },
{ 126681, 10, -4 },
{ 126681, 10, -4 },
{ 121681, 10, -4 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 9204, 10, -3 },
{ 8204, 10, -3 },
{ 9704, 10, -3 },
{ 102252, 10, -4 },
{ 96929, 10, -4 },
{ 92224, 10, -4 },
{ 78503, 10, -4 },
{ 64562, 10, -4 },
{ 94703, 10, -4 },
{ 6619, 10, -3 },
{ 62303, 10, -4 },
{ 6429, 10, -3 },
{ 86603, 10, -4 },
{ 70403, 10, -4 },
{ 91953, 10, -4 },
{ 84781, 10, -4 },
{ 62021, 10, -4 },
{ 6429, 10, -3 },
{ 7276, 10, -3 },
{ 8239, 10, -3 },
{ 8859, 10, -3 },
{ 8239, 10, -3 },
{ 5429, 10, -3 },
{ 5429, 10, -3 },
{ 157507, 10, -4 },
{ 150604, 10, -4 },
{ 159781, 10, -4 },
{ 115578, 10, -4 },
{ 7049, 10, -3 },
{ 139781, 10, -4 },
{ 139781, 10, -4 },
{ 119, 10, -2 },
{ 1, 10, 0 },
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{ 145481, 10, -4 },
{ 123581, 10, -4 },
{ 123581, 10, -4 },
{ 281, 10, -2 },
{ 343, 10, -2 },
{ 281, 10, -2 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 162, 10, -2 },
{ 177881, 10, -4 },
{ 108581, 10, -4 },
{ 162, 10, -2 },
{ 8894, 10, -3 },
{ 76214, 10, -4 },
{ 83117, 10, -4 },
{ 9394, 10, -3 },
{ 10324, 10, -3 },
{ 7084, 10, -3 },
{ 9514, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-down
},
aid1 {
14,
14,
20,
20,
22,
22,
23,
24,
26,
28,
29,
30,
37,
38,
38,
39,
40,
41,
42,
44,
45,
49
},
aid2 {
23,
25,
22,
25,
23,
26,
28,
15,
30,
31,
16,
31,
17,
39,
40,
44,
45,
5,
18,
46,
46,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 677, 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 18
},
{
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 14
},
{
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 '00000371F07FBC000000000000000000000000000001600000003060
0000000000005801F400001E00100800000D3CE19E063ECEF2C99200A80334F74C008280203122
2008D9A1BE6C980A36F6C2919384700865F011C8D80798D9F28EA0000000000200004000000000
040000000000000000'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 "(2S,3R)-2-amino-3-hydroxy-butanoic
acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic
acid;(2S)-2-amino-3-hydroxy-propanoic
acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic
acid;(2S)-2-amino-3-methyl-butanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3R)-2-amino-3-hydroxybutanoic
acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic
acid;(2S)-2-amino-3-hydroxypropanoic
acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic
acid;(2S)-2-amino-3-methylbutanoic 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,3R)-2-amino-3-hydroxybutanoic
acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic
acid;(2S)-2-amino-3-hydroxypropanoic
acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic
acid;(2S)-2-amino-3-methylbutanoic 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,3R)-2-amino-3-hydroxybutanoic
acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic
acid;(2S)-2-amino-3-hydroxypropanoic
acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic
acid;(2S)-2-amino-3-methylbutanoic 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)-2-azanyl-3-(4-hydroxyphenyl)propanoic
acid;(2S)-2-azanyl-3-(1H-indol-3-yl)propanoic
acid;(2S)-2-azanyl-3-methyl-butanoic
acid;(2S,3R)-2-azanyl-3-oxidanyl-butanoic
acid;(2S)-2-azanyl-3-oxidanyl-propanoic 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 "(2S,3R)-2-amino-3-hydroxy-butyric
acid;(2S)-2-amino-3-(4-hydroxyphenyl)propionic
acid;(2S)-2-amino-3-hydroxy-propionic
acid;(2S)-2-amino-3-(1H-indol-3-yl)propionic
acid;(2S)-2-amino-3-methyl-butyric 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/C11H12N2O2.C9H11NO3.C5H11NO2.C4H9NO3.C3H7NO3/c12-
9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-3(2)4(
6)5(7)8;1-2(6)3(5)4(7)8;4-2(1-5)3(6)7/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,8,11H,
5,10H2,(H,12,13);3-4H,6H2,1-2H3,(H,7,8);2-3,6H,5H2,1H3,(H,7,8);2,5H,1,4H2,(H,6
,7)/t9-;8-;4-;2-,3+;2-/m00010/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MGPREUYGQDJJHU-KERBNAPESA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "726.34358567"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H50N6O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "726.8"
},
{
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)C(C(=O)O)N.CC(C(C(=O)O)N)O.C1=CC=C2C(=C1)C(=CN2)CC(C(
=O)O)N.C1=CC(=CC=C1CC(C(=O)O)N)O.C(C(C(=O)O)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]([C@@H](C(=O)O)N)O.CC(C)[C@@H](C(=O)O)N.C1=CC=C2C(=C
1)C(=CN2)C[C@@H](C(=O)O)N.C1=CC(=CC=C1C[C@@H](C(=O)O)N)O.C([C@@H](C(=O)O)N)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 { 393, 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 "726.34358567"
}
},
count {
heavy-atom 51,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 5,
tautomers -1
}
}
}