Bovine Metabolome Database: Showing structure for BMDB0064050 (Serylasparagine)

7016075
  -OEChem-12242200123D

28 27  0     1  0  0  0  0  0999 V2000
   -2.7694   -1.7325    0.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    0.7488   -1.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -2.4921    0.3634 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8062   -1.7609   -0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593    0.6358    1.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -0.1171   -0.0292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209    1.8746    0.1366 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1464    2.3308    0.4485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    0.6482    0.4490 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8892   -0.4112   -0.8058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4338    0.4446   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.8301   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.5399    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673   -1.6839   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    1.2247    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.8279    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.6429   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -0.3164    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.6862   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    0.6570   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134   -0.6910   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -0.3932    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    2.0453    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880    1.8041   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    2.7088    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -1.9329    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788    2.7093    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    2.8050   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
7016075

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
17
19
55
39
40
27
70
83
50
65
84
34
76
67
54
82
74
80
46
61
2
78
51
71
45
36
58
4
28
64
56
3
81
31
11
69
30
62
86
6
37
85
49
63
12
57
87
13
73
14
24
79
10
42
68
16
18
52
44
32
59
77
38
5
66
15
43
25
8
48
75
7
53
35
60
41
29
47
33
20
23
72
21
9
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 0.19
11 0.57
12 0.06
13 0.28
14 0.91
15 0.57
18 0.37
2 -0.57
23 0.45
24 0.45
25 0.45
26 0.4
27 0.37
28 0.37
3 -0.9
4 -0.9
5 -0.57
6 -0.73
7 -0.85
8 -0.8
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <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 14 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>
006B0E8B00000001

> <PUBCHEM_MMFF94_ENERGY>
25.1191

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.879

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410576158716457577
10922049 32 18269843184672308140
12500047 106 18189337862293415405
12932764 1 18060707195144968093
14178342 30 18187372042882396041
14648413 74 18340206267571269185
14787075 74 17484525899268048137
15219456 202 18409449176171582969
15775835 57 17703789262116882232
16945 1 18192138296591665550
17841504 4 18268995280280654703
18380122 1 18187361073203612821
21524375 3 17915174839713111660
21730867 7 18410013234347898922
230 275 18060696195612663456
23526113 38 17397807000209504903
2748010 2 18334018289234501343
305870 269 18342451556404652072
3248919 1 18260264153302933885
7364860 26 18271249330773234726
81228 2 17188105329789081322
88987 49 16660914462024740581

> <PUBCHEM_SHAPE_MULTIPOLES>
264.4
5.61
2.31
1.14
2.72
0.58
-0.13
-1.39
1.18
-1.19
0.34
-0.06
-0.2
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
517.175

> <PUBCHEM_SHAPE_VOLUME>
156.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064050 (Serylasparagine)

Structure for BMDB0064050 (Serylasparagine)