Bovine Metabolome Database: Showing structure for BMDB0064134 (Valylcysteine)

10421020
  -OEChem-12282218473D

30 29  0     1  0  0  0  0  0999 V2000
   -2.9096   -1.3038    1.8638 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -1.5622   -1.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    1.9781    0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    1.2617   -0.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -0.1897    0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -1.4608   -0.2238 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    0.8630    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -0.6217    0.3805 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7214   -0.8539   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    1.0708    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    1.4822   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -0.2628   -0.4507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4894   -1.4512    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463    1.0502   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262    1.4397    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254   -0.9768    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    0.5906    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943    2.1383    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    0.6610    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    2.5518   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    1.0183   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.3859   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614   -0.4083   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571    0.3331    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -1.2158   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -2.4370   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -2.3809   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -1.5547   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -0.2415    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    2.8192    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 29  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10421020

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
67
138
128
142
133
98
88
130
104
18
70
87
115
105
25
117
9
94
16
131
34
137
139
28
132
49
122
114
27
127
81
100
141
102
50
80
78
55
66
43
76
111
106
42
69
74
83
107
95
72
123
89
30
116
31
54
85
7
82
113
68
110
59
129
136
77
120
121
41
140
21
91
11
90
63
40
48
4
45
143
62
13
22
126
64
125
38
56
33
118
29
32
119
108
79
60
26
17
86
14
124
112
53
46
37
24
44
99
12
3
23
84
51
101
65
57
109
135
73
97
19
75
39
134
61
103
35
93
96
8
71
36
20
58
2
5
15
52
10
6
47
92

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.41
12 0.36
13 0.23
14 0.66
2 -0.57
24 0.37
25 0.36
26 0.36
29 0.18
3 -0.65
30 0.5
4 -0.57
5 -0.73
6 -0.99
8 0.33
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 14 anion
3 7 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
009F031C00000001

> <PUBCHEM_MMFF94_ENERGY>
20.0249

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341044138291805517
11132069 177 18128262379098150523
12162725 195 18114455755684845108
122479 349 18336546015328038089
124424 183 18265049124648711518
12500047 106 17604427380046827183
12932764 1 18130513019254776566
13296908 3 18334581243319346331
13693222 15 18336553814614166491
13764800 53 18410862057572676433
14289901 80 18188209917655332778
14648413 74 18268713818299602742
15219456 202 18412546504759132939
15279308 16 18411132537174425539
15775835 57 17774991419065518924
16945 1 18193276518759725758
18186145 218 18191300469142945421
18380122 1 18341345482061722443
19973954 147 18410014320948342068
20715346 28 18410858758810978542
21028194 46 18272934959592558390
22959321 28 18191310574794511844
230 275 18342739637257283452
23532345 11 17749111101638987027
23557571 272 18338812198754972391
2748010 2 18412268319748294878
3248919 1 18040709298891227862
6049 1 18268168507613485359
81228 2 17969809452602077667

> <PUBCHEM_SHAPE_MULTIPOLES>
264.39
6.45
1.96
1.32
1.03
0.34
0.33
0.98
1.69
-0.7
-0.1
-0.02
-0.29
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
495.522

> <PUBCHEM_SHAPE_VOLUME>
167

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064134 (Valylcysteine)

Structure for BMDB0064134 (Valylcysteine)