Bovine Metabolome Database: Showing structure for BMDB0064053 (Serylglutamine)

7016081
  -OEChem-12242200153D

31 30  0     1  0  0  0  0  0999 V2000
   -3.5538   -0.9757    0.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165    0.8546   -1.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -2.7798    0.5660 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7202   -2.7978   -0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185    1.6013   -0.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -0.2407    0.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    2.5777    0.0576 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9813    1.4659    1.5585 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976   -0.9274   -0.7289 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5549   -0.0612   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    1.1937    0.4527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6551    0.6017   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    0.2634    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    0.3556    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -2.3051   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.1737    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -1.1216   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -0.5627   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.8761   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    1.2921    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -0.3758    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    0.7707    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269   -0.6490    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530    0.3093   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5378    0.7719    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    3.0054    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950    2.5921   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    3.1882   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -1.3883    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    2.0649    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    1.1001    2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
7016081

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
11 0.56
12 0.57
13 0.06
14 0.28
15 0.91
16 0.57
2 -0.57
21 0.37
26 0.45
27 0.45
28 0.45
29 0.4
3 -0.9
30 0.37
31 0.37
4 -0.9
5 -0.57
6 -0.73
7 -0.85
8 -0.8
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 donor
3 3 4 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
006B0E9100000001

> <PUBCHEM_MMFF94_ENERGY>
24.6777

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.879

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18342465854435059726
11132069 177 18260553354899293195
14178342 30 18114756936446335025
14787075 74 17987519393537962121
15295992 7 17916864750651578080
1741750 31 18268984457590816424
17834072 14 10737281389657501174
18186145 218 17489588982789392760
18380122 1 18113621149239752221
18785283 64 18335143068798490070
19765921 60 17988916764952020736
20645477 56 18268991067593178528
21069387 34 12613039430887965057
21401589 2 17487038206049354144
21524375 3 18272367590064964166
23419403 2 13341151196146611851
23500284 214 18059291092988258608
23559900 14 18190470350743335205
23598294 1 17974570505174302394
25 1 17917998278183181856
2748010 2 18115876204591480495
305870 269 18339919316611573860
458136 41 18339378399845798650
49207404 50 18335427863009298498
6333272 397 18337679710057126108
7364860 26 18126287441313351670
81228 2 17833816554104177870
90316 7 16877660149900419693
9882013 296 17968098654731047545

> <PUBCHEM_SHAPE_MULTIPOLES>
284.98
6.85
2.76
1.14
0.33
1.68
0.12
-4.83
-2.08
0.63
-0.27
0.14
-0.27
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
553.951

> <PUBCHEM_SHAPE_VOLUME>
170.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064053 (Serylglutamine)

Structure for BMDB0064053 (Serylglutamine)