Bovine Metabolome Database: Showing structure for BMDB0063846 (Glutaminylalanine)

9813211
  -OEChem-12232223333D

30 29  0     1  0  0  0  0  0999 V2000
   -0.2417   -1.4221   -1.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    1.7495    1.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593    0.4170   -0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538    1.8639   -0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -0.4470    0.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143   -2.9513    0.7519 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    2.4962   -0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -1.4880    0.7275 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1587   -0.9513    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    0.5761    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -1.1200   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -0.0173   -0.4206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6001   -1.1049   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767    1.1204   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    1.2788    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -1.1237    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -1.3725   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127   -1.2871    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011    0.9269   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    1.0171    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254    0.1906   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452   -0.2593    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -3.2622    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -3.3067   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785   -0.8002   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -2.0346   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -1.3256    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    3.0581   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387    2.9966   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    2.5884    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9813211

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
111
109
177
33
52
194
106
74
137
121
152
178
174
3
103
94
149
62
97
157
186
54
15
38
156
104
87
190
20
82
12
102
184
69
76
25
101
92
58
138
88
81
71
166
27
59
49
196
105
83
116
150
16
129
84
67
193
133
60
154
114
134
14
11
135
64
148
29
179
89
143
28
45
31
161
4
93
57
75
172
195
123
132
159
117
40
108
163
142
66
162
73
146
96
41
56
32
46
37
22
145
13
180
139
36
189
181
19
9
17
167
118
131
169
35
144
39
65
191
153
128
34
125
147
90
8
112
170
86
171
99
126
30
119
192
91
113
61
185
44
55
182
6
48
175
2
168
95
124
53
68
176
43
164
130
5
160
115
21
158
70
50
188
72
23
78
100
85
155
165
183
18
51
110
127
141
151
77
79
24
80
63
26
122
187
98
107
10
47
136
140
7
120
42
173

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.06
11 0.57
12 0.36
14 0.57
15 0.66
2 -0.65
22 0.37
23 0.36
24 0.36
28 0.37
29 0.37
3 -0.57
30 0.5
4 -0.57
5 -0.73
6 -0.99
7 -0.8
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 donor
3 2 4 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0095BCDB00000001

> <PUBCHEM_MMFF94_ENERGY>
19.3946

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.733

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411696578092368077
12173636 292 18192428799901057206
122479 349 18335703896647384684
12346645 44 18335135410091027578
13618510 140 18411419496782493448
14123255 52 18408881867153624712
14787075 74 18046341113777310603
15477762 27 10519685809369508538
15775835 57 18411419492440027293
1741750 31 18264485264546923354
17834072 32 18339925905334460261
18186145 218 18342469127247423536
19107657 9 18114471140526861556
201361 129 18335981965441048002
20449540 30 18413107260575155225
20510252 161 18048602808894673490
20645477 56 17701819010842568778
20671657 1 18194406588990304383
21524375 3 18410853295839457334
231179 274 18261955141877615108
25 1 18407759231685671138
305870 269 18334575715854730938
4175511 71 17617944625479924739
449060 62 18340485556652479209
474 4 18334014973419404865
6333272 397 18261392316304197938
8199 26 18411700971727711457

> <PUBCHEM_SHAPE_MULTIPOLES>
270.27
7.79
2.59
0.91
1.66
0.17
0.03
-5.4
0.9
0.33
-0.37
-0.23
0.15
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
521.916

> <PUBCHEM_SHAPE_VOLUME>
163.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063846 (Glutaminylalanine)

Structure for BMDB0063846 (Glutaminylalanine)