PC-Compounds ::= {
{
id {
id cid 70060020
},
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,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
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,
12,
13,
13,
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,
22,
23,
23,
24,
25,
25,
26,
26,
26,
26,
27,
27,
27,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
38,
38,
38,
38,
39,
39,
40,
40,
40,
40,
41,
41,
42,
42,
43,
43,
43,
43,
44,
44,
45,
45,
46,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
52,
52,
53,
53,
57,
57,
58,
58,
60
},
aid2 {
36,
85,
36,
37,
86,
37,
51,
113,
54,
116,
55,
117,
51,
56,
118,
54,
56,
59,
24,
28,
71,
25,
79,
80,
30,
81,
82,
33,
83,
84,
39,
102,
103,
42,
106,
107,
44,
108,
109,
59,
114,
115,
22,
23,
28,
25,
61,
62,
24,
31,
32,
36,
63,
27,
29,
64,
65,
30,
66,
67,
68,
33,
69,
70,
37,
72,
34,
73,
35,
74,
75,
76,
35,
77,
78,
39,
41,
87,
88,
51,
89,
42,
45,
90,
91,
47,
48,
54,
92,
44,
46,
93,
94,
56,
95,
49,
50,
59,
96,
97,
52,
98,
53,
99,
57,
100,
58,
101,
55,
104,
55,
105,
60,
110,
60,
111,
112
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 25,
above 14,
top 22,
bottom 36,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 15,
top 27,
bottom 37,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 17,
top 38,
bottom 51,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 18,
top 40,
bottom 54,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 19,
top 43,
bottom 56,
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,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
conformers {
{
x {
{ 124044, 10, -4 },
{ 10758, 10, -3 },
{ 40747, 10, -4 },
{ 32087, 10, -4 },
{ 177312, 10, -4 },
{ 109029, 10, -4 },
{ 159991, 10, -4 },
{ 159991, 10, -4 },
{ 113359, 10, -4 },
{ 91709, 10, -4 },
{ 104699, 10, -4 },
{ 96039, 10, -4 },
{ 9826, 10, -3 },
{ 11783, 10, -3 },
{ 14766, 10, -4 },
{ 6106, 10, -4 },
{ 177312, 10, -4 },
{ 109029, 10, -4 },
{ 87379, 10, -4 },
{ 78718, 10, -4 },
{ 9826, 10, -3 },
{ 101367, 10, -4 },
{ 88798, 10, -4 },
{ 88798, 10, -4 },
{ 111152, 10, -4 },
{ 14766, 10, -4 },
{ 23426, 10, -4 },
{ 104096, 10, -4 },
{ 14766, 10, -4 },
{ 23426, 10, -4 },
{ 80138, 10, -4 },
{ 80138, 10, -4 },
{ 6106, 10, -4 },
{ 71478, 10, -4 },
{ 71478, 10, -4 },
{ 114259, 10, -4 },
{ 32087, 10, -4 },
{ 159991, 10, -4 },
{ 168652, 10, -4 },
{ 91709, 10, -4 },
{ 159991, 10, -4 },
{ 100369, 10, -4 },
{ 96039, 10, -4 },
{ 96039, 10, -4 },
{ 91709, 10, -4 },
{ 87379, 10, -4 },
{ 168652, 10, -4 },
{ 151331, 10, -4 },
{ 83048, 10, -4 },
{ 100369, 10, -4 },
{ 168652, 10, -4 },
{ 168652, 10, -4 },
{ 151331, 10, -4 },
{ 100369, 10, -4 },
{ 159991, 10, -4 },
{ 104699, 10, -4 },
{ 83048, 10, -4 },
{ 100369, 10, -4 },
{ 87379, 10, -4 },
{ 91709, 10, -4 },
{ 101161, 10, -4 },
{ 95229, 10, -4 },
{ 109226, 10, -4 },
{ 12646, 10, -4 },
{ 866, 10, -3 },
{ 25547, 10, -4 },
{ 29532, 10, -4 },
{ 110296, 10, -4 },
{ 16887, 10, -4 },
{ 20872, 10, -4 },
{ 100186, 10, -4 },
{ 23426, 10, -4 },
{ 80138, 10, -4 },
{ 80138, 10, -4 },
{ 3985, 10, -4 },
{ 0, 10, 0 },
{ 66108, 10, -4 },
{ 66108, 10, -4 },
{ 123897, 10, -4 },
{ 115904, 10, -4 },
{ 9397, 10, -4 },
{ 14766, 10, -4 },
{ 736, 10, -4 },
{ 11475, 10, -4 },
{ 12597, 10, -3 },
{ 46116, 10, -4 },
{ 157871, 10, -4 },
{ 153885, 10, -4 },
{ 174021, 10, -4 },
{ 89588, 10, -4 },
{ 85603, 10, -4 },
{ 105738, 10, -4 },
{ 98159, 10, -4 },
{ 102145, 10, -4 },
{ 96039, 10, -4 },
{ 85258, 10, -4 },
{ 81273, 10, -4 },
{ 174021, 10, -4 },
{ 145962, 10, -4 },
{ 77679, 10, -4 },
{ 105738, 10, -4 },
{ 182681, 10, -4 },
{ 177312, 10, -4 },
{ 174021, 10, -4 },
{ 145962, 10, -4 },
{ 114399, 10, -4 },
{ 109029, 10, -4 },
{ 82009, 10, -4 },
{ 87379, 10, -4 },
{ 77679, 10, -4 },
{ 105738, 10, -4 },
{ 91709, 10, -4 },
{ 177312, 10, -4 },
{ 78718, 10, -4 },
{ 73349, 10, -4 },
{ 109029, 10, -4 },
{ 154622, 10, -4 },
{ 118729, 10, -4 }
},
y {
{ 118574, 10, -4 },
{ 123955, 10, -4 },
{ 11748, 10, -3 },
{ 13248, 10, -3 },
{ 13188, 10, -3 },
{ 200659, 10, -4 },
{ 7188, 10, -3 },
{ 13188, 10, -3 },
{ 362, 10, -2 },
{ 200659, 10, -4 },
{ 512, 10, -2 },
{ 62, 10, -2 },
{ 79345, 10, -4 },
{ 99564, 10, -4 },
{ 12248, 10, -3 },
{ 7748, 10, -3 },
{ 11188, 10, -3 },
{ 180659, 10, -4 },
{ 412, 10, -2 },
{ 62, 10, -2 },
{ 95439, 10, -4 },
{ 104944, 10, -4 },
{ 92392, 10, -4 },
{ 82392, 10, -4 },
{ 107007, 10, -4 },
{ 10248, 10, -3 },
{ 10748, 10, -3 },
{ 87392, 10, -4 },
{ 9248, 10, -3 },
{ 11748, 10, -3 },
{ 97392, 10, -4 },
{ 77392, 10, -4 },
{ 8748, 10, -3 },
{ 92392, 10, -4 },
{ 82392, 10, -4 },
{ 116512, 10, -4 },
{ 12248, 10, -3 },
{ 11188, 10, -3 },
{ 11688, 10, -3 },
{ 180659, 10, -4 },
{ 10188, 10, -3 },
{ 185659, 10, -4 },
{ 262, 10, -2 },
{ 362, 10, -2 },
{ 170659, 10, -4 },
{ 212, 10, -2 },
{ 9688, 10, -3 },
{ 9688, 10, -3 },
{ 165659, 10, -4 },
{ 165659, 10, -4 },
{ 12688, 10, -3 },
{ 8688, 10, -3 },
{ 8688, 10, -3 },
{ 195659, 10, -4 },
{ 8188, 10, -3 },
{ 412, 10, -2 },
{ 155659, 10, -4 },
{ 155659, 10, -4 },
{ 112, 10, -2 },
{ 150659, 10, -4 },
{ 111141, 10, -4 },
{ 105818, 10, -4 },
{ 101113, 10, -4 },
{ 108306, 10, -4 },
{ 101403, 10, -4 },
{ 101654, 10, -4 },
{ 108556, 10, -4 },
{ 87392, 10, -4 },
{ 86654, 10, -4 },
{ 93556, 10, -4 },
{ 73451, 10, -4 },
{ 12368, 10, -3 },
{ 103592, 10, -4 },
{ 71192, 10, -4 },
{ 93306, 10, -4 },
{ 86403, 10, -4 },
{ 95492, 10, -4 },
{ 79292, 10, -4 },
{ 100842, 10, -4 },
{ 9367, 10, -3 },
{ 11938, 10, -3 },
{ 12868, 10, -3 },
{ 7438, 10, -3 },
{ 7438, 10, -3 },
{ 124467, 10, -4 },
{ 12058, 10, -3 },
{ 117706, 10, -4 },
{ 110803, 10, -4 },
{ 11998, 10, -3 },
{ 186485, 10, -4 },
{ 179583, 10, -4 },
{ 188759, 10, -4 },
{ 20374, 10, -4 },
{ 27277, 10, -4 },
{ 424, 10, -2 },
{ 27026, 10, -4 },
{ 20123, 10, -4 },
{ 9998, 10, -3 },
{ 9998, 10, -3 },
{ 168759, 10, -4 },
{ 168759, 10, -4 },
{ 11498, 10, -3 },
{ 10568, 10, -3 },
{ 8378, 10, -3 },
{ 8378, 10, -3 },
{ 183759, 10, -4 },
{ 174459, 10, -4 },
{ 381, 10, -2 },
{ 474, 10, -2 },
{ 152559, 10, -4 },
{ 152559, 10, -4 },
{ 144459, 10, -4 },
{ 13808, 10, -3 },
{ 0, 10, 0 },
{ 93, 10, -2 },
{ 206859, 10, -4 },
{ 6878, 10, -3 },
{ 393, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
21,
21,
23,
23,
24,
25,
30,
31,
32,
34,
39,
41,
41,
42,
44,
45,
45,
47,
48,
49,
50,
52,
53,
57,
58
},
aid2 {
24,
28,
23,
28,
24,
31,
32,
14,
15,
34,
35,
35,
17,
47,
48,
18,
19,
49,
50,
52,
53,
57,
58,
55,
55,
60,
60
}
}
}
}
}
},
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 { 825, 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 18
},
{
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 '00000371F07FFC000000000000000000000000000001600000003060
C000000000005801F400001E00100800000C2CC19E043CCEF2C99200A80335F75C008280203122
2008D9A1BE6C980A26F2C2919384700864D011C8D8079CDFF28EA0000000000200004000000000
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)-2-amino-3-(4-hydroxyphenyl)propanoic
acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic
acid;(2S)-2-amino-3-phenyl-propanoic acid;(2S)-2,6-diaminohexanoic
acid;(2S)-2,5-diamino-5-oxo-pentanoic 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)-2-amino-3-(4-hydroxyphenyl)propanoic
acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic
acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic
acid;(2S)-2,5-diamino-5-oxopentanoic 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)-2-amino-3-(4-hydroxyphenyl)propanoic
acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic
acid;(2S)-2-amino-3-phenylpropanoic
acid;(2S)-2,6-diaminohexanoic
acid;(2S)-2,5-diamino-5-oxopentanoic 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)-2-amino-3-(4-hydroxyphenyl)propanoic
acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic
acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic
acid;(2S)-2,5-diamino-5-oxopentanoic 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-phenyl-propanoic acid;(2S)-2,6-bis(azanyl)hexanoic
acid;(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoic 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)-2-amino-3-(4-hydroxyphenyl)propionic
acid;(2S)-2-amino-3-(1H-indol-3-yl)propionic
acid;(2S)-2-amino-3-phenyl-propionic acid;(2S)-2,6-diaminohexanoic
acid;(2S)-2,5-diamino-5-keto-valeric 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.C9H11NO2.C6H14N2O2.C5H10N2O3/
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;10-8
(9(11)12)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-2-4(7)8/h1-4,6,9,13
H,5,12H2,(H,14,15);1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);5H,1-4,7
-8H2,(H,9,10);3H,1-2,6H2,(H2,7,8)(H,9,10)/t9-;2*8-;5-;3-/m00000/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KYKIZKKEAZMFMW-WVFWHFOCSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "842.41741932"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C40H58N8O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "842.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)CC(C(=O)O)N.C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N.
C1=CC(=CC=C1CC(C(=O)O)N)O.C(CCN)CC(C(=O)O)N.C(CC(=O)N)C(C(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C[C@@H](C(=O)O)N.C1=CC=C2C(=C1)C(=CN2)C[C@@H]
(C(=O)O)N.C1=CC(=CC=C1C[C@@H](C(=O)O)N)O.C(CCN)C[C@@H](C(=O)O)N.C(CC(=O)N)[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 "2021.05.07"
},
value fval { 422, 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 "842.41741932"
}
},
count {
heavy-atom 60,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 5,
tautomers -1
}
}
}