Bovine Metabolome Database: Showing structure for BMDB0064094 (Tryptophyl-Glutamine)

18218249
  -OEChem-09042101503D

44 45  0     1  0  0  0  0  0999 V2000
   -0.4367   -1.9822   -1.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    1.7398    0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    2.8758   -0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5356    0.1183   -0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -0.6428   -0.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    0.3376    2.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742   -4.1364   -0.3604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6214    0.4190    1.7172 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -2.6118    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -2.8124    0.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3658   -1.2714    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    0.4618   -0.7344 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5426   -0.0754   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    0.2939   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -1.7938   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    0.9186    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482   -0.9857    2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655    0.4259    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    0.2579   -1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977    2.2345    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936    1.8081   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    1.5702   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564    2.5418   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696    0.3085    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -2.7255   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -3.3975    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -2.7223    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209    0.4709   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -0.6798   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355    1.0541   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769   -0.5712    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -1.6034    2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    0.8193    2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062   -0.3600    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384    1.3968    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -0.4861   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -4.8537    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -4.2870   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    2.9918    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    1.8330   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527    3.5550   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    2.6299    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6323    0.3524    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244    0.5713    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 21  1  0  0  0  0
  2 42  1  0  0  0  0
  3 21  2  0  0  0  0
  4 24  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  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 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 20  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
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  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>
18218249

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.33
11 -0.18
12 0.36
15 0.57
16 -0.15
17 -0.3
18 0.06
19 -0.15
2 -0.65
20 -0.15
21 0.66
22 -0.15
23 -0.15
24 0.57
3 -0.57
31 0.37
32 0.15
33 0.27
36 0.15
37 0.36
38 0.36
39 0.15
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 21 anion
5 6 11 13 16 17 rings
6 13 16 19 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0115FD0900000001

> <PUBCHEM_MMFF94_ENERGY>
36.2918

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.124

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18196090164678383625
11067466 332 18341333301491915744
12633257 1 17985234552446151232
13140716 1 18336819892180736666
13224815 77 18339921524520299589
13583140 156 16878761856145460223
14790565 3 18265902547693863645
14955137 171 18334854975271875938
20559304 39 18334856061465837972
20739085 24 18335152963986707477
21756936 100 16592266707581139236
229495 10 16878770720857642022
23559900 14 18046347431710619743
25222932 49 17314244434917167339
2637199 183 18341349841527030428
3052486 1 18195804296013198855
3286 77 15502642772507821104
350125 39 18338520729405084148
3797600 57 17532672306367292138
427121 178 18060132154874341930
4340502 62 17168148995828590841
44154327 71 18409730685518627085
49207404 50 18260833687393740699
633830 44 17988649605544653237
6438718 38 17843394343837640174

> <PUBCHEM_SHAPE_MULTIPOLES>
450.51
8.13
3.49
1.65
14.2
2.28
0.22
-3.57
2.65
-2.09
-0.81
-0.77
0
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.979

> <PUBCHEM_SHAPE_VOLUME>
251.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064094 (Tryptophyl-Glutamine)

Structure for BMDB0064094 (Tryptophyl-Glutamine)