Bovine Metabolome Database: Showing structure for BMDB0063861 (Glutaminyltryptophan)

25176542
  -OEChem-12232223403D

44 45  0     1  0  0  0  0  0999 V2000
   -2.9264   -1.6197    1.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799    0.8051   -0.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453    2.5303    0.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   -2.5237   -0.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -0.1856   -0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001    1.0809    1.8871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   -2.4061   -1.9223 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -2.7386    1.5958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    2.1357    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    1.0532    0.4249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2077    1.7348    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766    1.6680   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -2.5722   -0.6150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2079   -2.5179   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.2553    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -1.4302    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    1.3681    1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.6345    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015    1.5421   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449    1.9198   -1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314    1.0811    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    1.7498   -2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    1.3368   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -2.6326    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646    2.3802   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    3.0626    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    0.8472    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -3.5260   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -0.1245   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -1.6001   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -3.3425   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164    1.2856    2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.7827    2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834   -1.8030    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629   -3.5655    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    2.2413   -2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    0.7583    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   -2.5300   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   -3.1413   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607    1.9419   -3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    1.2104   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0587    1.1587   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -2.8169    2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248   -2.7405    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  1  0  0  0  0
  2 42  1  0  0  0  0
  3 19  2  0  0  0  0
  4 24  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7 13  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 24  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 19  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 21  2  0  0  0  0
 17 32  1  0  0  0  0
 18 24  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25176542

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
49
79
47
111
97
27
29
90
86
32
44
24
136
123
16
56
147
38
82
83
96
6
36
62
99
41
122
18
104
48
112
126
85
39
78
53
63
125
102
17
145
148
118
130
80
19
81
8
77
119
57
137
134
13
20
59
65
101
133
28
31
92
89
10
103
108
107
128
116
120
74
22
11
55
138
15
94
139
4
9
73
106
64
70
1
91
26
93
95
84
7
109
105
127
40
131
110
144
150
71
75
135
129
60
98
54
46
100
113
121
43
3
37
72
87
67
146
51
61
114
34
142
149
12
69
140
50
58
141
76
68
33
42
124
66
45
30
132
25
23
117
5
35
143
88
52
115
14
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.36
11 -0.18
13 0.33
15 -0.15
16 0.57
17 -0.3
18 0.06
19 0.66
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.57
29 0.37
3 -0.57
32 0.15
33 0.27
36 0.15
37 0.15
38 0.36
39 0.36
4 -0.57
40 0.15
41 0.15
42 0.5
43 0.37
44 0.37
5 -0.73
6 0.03
7 -0.99
8 -0.8
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
1 8 donor
3 2 3 19 anion
5 6 11 12 15 17 rings
6 12 15 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
018029DE00000002

> <PUBCHEM_MMFF94_ENERGY>
36.1199

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.127

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18336269028117190425
11513181 2 17557418782487768550
11582403 64 16124665160499280584
12422481 6 18118937271334192058
12553582 1 17834681878191925005
12592029 89 18189074073670477865
12788726 201 17905622346899173828
13140716 1 18338793408083395379
14178342 30 18268411589977783544
14251740 79 18125191396473081892
14251745 187 17840314642112305686
14251751 93 18263092169865295564
14251757 17 17984738625388552430
15415430 2 17836935863964758862
15463212 79 18117284863707594196
16752209 62 18193829564792693725
17492 54 17829070731258897790
18336668 15 18194104236631144858
20642791 178 18122632643588792257
20691752 17 17676209035268096047
20905425 154 18343590671831068750
23419403 2 17403698222398202272
3052486 1 18266732657476424676
484985 159 16264113995805029284
6443956 14 17621877591584033889
81228 2 17551795146015832729
90525 40 18188777278534827085
9925002 15 17770461367046062559

> <PUBCHEM_SHAPE_MULTIPOLES>
450.51
6.64
4.15
1.68
1.53
3.04
-0.09
-2.76
-1.47
0.44
-0.03
-0.85
-0.09
-1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
947.205

> <PUBCHEM_SHAPE_VOLUME>
252.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063861 (Glutaminyltryptophan)

Structure for BMDB0063861 (Glutaminyltryptophan)