PC-Compounds ::= {
{
id {
id cid 3081884
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
4,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
25,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
34,
34,
35,
35,
39,
39,
39,
40,
40,
40,
42,
42,
42,
42
},
aid2 {
24,
63,
24,
33,
74,
36,
75,
33,
37,
76,
38,
77,
37,
38,
41,
84,
41,
43,
88,
43,
22,
53,
54,
23,
55,
56,
26,
68,
69,
29,
72,
73,
39,
82,
83,
20,
21,
44,
45,
22,
46,
47,
23,
48,
49,
24,
50,
51,
52,
26,
27,
57,
58,
33,
59,
31,
32,
29,
30,
60,
61,
37,
62,
38,
64,
65,
34,
66,
35,
67,
36,
70,
36,
71,
40,
41,
78,
79,
80,
81,
43,
85,
86,
87
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 22,
above 14,
top 20,
bottom 24,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 16,
top 25,
bottom 33,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 17,
top 28,
bottom 37,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 18,
top 40,
bottom 41,
below 78,
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
},
conformers {
{
x {
{ 40747, 10, -4 },
{ 32087, 10, -4 },
{ 157477, 10, -4 },
{ 140156, 10, -4 },
{ 140156, 10, -4 },
{ 100757, 10, -4 },
{ 66116, 10, -4 },
{ 92097, 10, -4 },
{ 83437, 10, -4 },
{ 157477, 10, -4 },
{ 148816, 10, -4 },
{ 153147, 10, -4 },
{ 144486, 10, -4 },
{ 14766, 10, -4 },
{ 6106, 10, -4 },
{ 157477, 10, -4 },
{ 74776, 10, -4 },
{ 131496, 10, -4 },
{ 14766, 10, -4 },
{ 23426, 10, -4 },
{ 14766, 10, -4 },
{ 23426, 10, -4 },
{ 6106, 10, -4 },
{ 32087, 10, -4 },
{ 140156, 10, -4 },
{ 148816, 10, -4 },
{ 140156, 10, -4 },
{ 83437, 10, -4 },
{ 83437, 10, -4 },
{ 74776, 10, -4 },
{ 148816, 10, -4 },
{ 131496, 10, -4 },
{ 148816, 10, -4 },
{ 148816, 10, -4 },
{ 131496, 10, -4 },
{ 140156, 10, -4 },
{ 92097, 10, -4 },
{ 74776, 10, -4 },
{ 140156, 10, -4 },
{ 140156, 10, -4 },
{ 148816, 10, -4 },
{ 135826, 10, -4 },
{ 144486, 10, -4 },
{ 12646, 10, -4 },
{ 866, 10, -3 },
{ 25547, 10, -4 },
{ 29532, 10, -4 },
{ 16887, 10, -4 },
{ 20872, 10, -4 },
{ 23426, 10, -4 },
{ 3985, 10, -4 },
{ 0, 10, 0 },
{ 9397, 10, -4 },
{ 14766, 10, -4 },
{ 736, 10, -4 },
{ 11475, 10, -4 },
{ 138036, 10, -4 },
{ 13405, 10, -3 },
{ 148816, 10, -4 },
{ 85557, 10, -4 },
{ 89542, 10, -4 },
{ 83437, 10, -4 },
{ 46116, 10, -4 },
{ 72656, 10, -4 },
{ 68671, 10, -4 },
{ 154186, 10, -4 },
{ 126127, 10, -4 },
{ 162846, 10, -4 },
{ 157477, 10, -4 },
{ 154186, 10, -4 },
{ 126127, 10, -4 },
{ 69407, 10, -4 },
{ 74776, 10, -4 },
{ 157477, 10, -4 },
{ 134787, 10, -4 },
{ 106127, 10, -4 },
{ 66116, 10, -4 },
{ 134787, 10, -4 },
{ 133956, 10, -4 },
{ 140156, 10, -4 },
{ 146356, 10, -4 },
{ 126127, 10, -4 },
{ 131496, 10, -4 },
{ 162846, 10, -4 },
{ 138926, 10, -4 },
{ 130457, 10, -4 },
{ 132726, 10, -4 },
{ 158516, 10, -4 }
},
y {
{ 94485, 10, -4 },
{ 109485, 10, -4 },
{ 631, 10, -2 },
{ 31, 10, -2 },
{ 631, 10, -2 },
{ 91035, 10, -4 },
{ 61035, 10, -4 },
{ 106035, 10, -4 },
{ 61035, 10, -4 },
{ 1055, 10, -2 },
{ 1205, 10, -2 },
{ 1555, 10, -2 },
{ 1405, 10, -2 },
{ 99485, 10, -4 },
{ 54485, 10, -4 },
{ 431, 10, -2 },
{ 96035, 10, -4 },
{ 1105, 10, -2 },
{ 79485, 10, -4 },
{ 84485, 10, -4 },
{ 69485, 10, -4 },
{ 94485, 10, -4 },
{ 64485, 10, -4 },
{ 99485, 10, -4 },
{ 431, 10, -2 },
{ 481, 10, -2 },
{ 331, 10, -2 },
{ 81035, 10, -4 },
{ 91035, 10, -4 },
{ 76035, 10, -4 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 581, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 96035, 10, -4 },
{ 66035, 10, -4 },
{ 1055, 10, -2 },
{ 955, 10, -2 },
{ 1105, 10, -2 },
{ 1555, 10, -2 },
{ 1505, 10, -2 },
{ 85311, 10, -4 },
{ 78408, 10, -4 },
{ 78659, 10, -4 },
{ 85561, 10, -4 },
{ 63659, 10, -4 },
{ 70561, 10, -4 },
{ 100685, 10, -4 },
{ 70311, 10, -4 },
{ 63408, 10, -4 },
{ 96385, 10, -4 },
{ 105685, 10, -4 },
{ 51385, 10, -4 },
{ 51385, 10, -4 },
{ 48926, 10, -4 },
{ 42023, 10, -4 },
{ 419, 10, -2 },
{ 75209, 10, -4 },
{ 82111, 10, -4 },
{ 97235, 10, -4 },
{ 97585, 10, -4 },
{ 81861, 10, -4 },
{ 74958, 10, -4 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 462, 10, -2 },
{ 369, 10, -2 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 92935, 10, -4 },
{ 102235, 10, -4 },
{ 693, 10, -2 },
{ 0, 10, 0 },
{ 94135, 10, -4 },
{ 54835, 10, -4 },
{ 1024, 10, -2 },
{ 955, 10, -2 },
{ 893, 10, -2 },
{ 955, 10, -2 },
{ 1074, 10, -2 },
{ 1167, 10, -2 },
{ 1086, 10, -2 },
{ 160869, 10, -4 },
{ 1586, 10, -2 },
{ 150131, 10, -4 },
{ 1524, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down
},
aid1 {
22,
26,
27,
27,
29,
31,
32,
34,
35,
39
},
aid2 {
14,
16,
31,
32,
17,
34,
35,
36,
36,
18
}
}
}
}
}
},
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 { 519, 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 18
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 12
},
{
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 '00000371F07BBC000000000000000000000000000000000000003000
00000000000000010000001E00100800000C2CC19804320E80400200880220D208000200002020
000888818608880A263282911380700024D011089807BCEEA08E20000000000000004000000000
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 "acetic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic
acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic
acid;(2S)-2,6-diaminohexanoic 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 "acetic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic
acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic
acid;(2S)-2,6-diaminohexanoic 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 "acetic
acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic
acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic
acid;(2S)-2,6-diaminohexanoic 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 "acetic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic
acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic
acid;(2S)-2,6-diaminohexanoic 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 "(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoic
acid;(2S)-2-azanylpentanedioic acid;(2S)-2-azanylpropanoic
acid;(2S)-2,6-bis(azanyl)hexanoic acid;ethanoic 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 "acetic acid;(2S)-2-aminoglutaric
acid;(2S)-2-amino-3-(4-hydroxyphenyl)propionic acid;(2S)-2-aminopropionic
acid;(2S)-2,6-diaminohexanoic 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/C9H11NO3.C6H14N2O2.C5H9NO4.C3H7NO2.C2H4O2/c10-8(9
(12)13)5-6-1-3-7(11)4-2-6;7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-2-4(7)8;1-2(4)3(5)
6;1-2(3)4/h1-4,8,11H,5,10H2,(H,12,13);5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)
(H,9,10);2H,4H2,1H3,(H,5,6);1H3,(H,3,4)/t8-;5-;3-;2-;/m0000./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FHEAIOHRHQGZPC-KIWGSFCNSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "623.30138651"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H45N5O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "623.7"
},
{
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(=O)O)N.CC(=O)O.C1=CC(=CC=C1CC(C(=O)O)N)O.C(CCN)CC(C(=
O)O)N.C(CC(=O)O)C(C(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H](C(=O)O)N.CC(=O)O.C1=CC(=CC=C1C[C@@H](C(=O)O)N)O.C(
CCN)C[C@@H](C(=O)O)N.C(CC(=O)O)[C@@H](C(=O)O)N"
},
{
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 { 374, 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 "623.30138651"
}
},
count {
heavy-atom 43,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 5,
tautomers -1
}
}
}