ContaminantDB: Showing structure for CHEM021681: Methionine sulfoxide

158980
  -OEChem-12272223013D

21 20  0     1  0  0  0  0  0999 V2000
   -2.7540   -0.6432    0.0940 S   0  0  1  0  0  0  0  0  0  0  0  0
    2.6468   -1.3791    0.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324   -0.7341   -1.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975    0.1364   -0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    1.7457   -0.3161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -0.3344    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.4906    0.4363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3051    0.3858    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -0.2388    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785    0.5712    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329   -1.2944    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -0.5896   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.7184    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    0.5935    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    1.3296   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    1.5561   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    2.2771   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572    0.7601    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9760    0.1646    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590    1.5008    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -1.8614    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
158980

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
26
40
41
35
22
33
42
7
47
19
28
25
17
29
53
9
27
21
48
51
8
39
45
37
4
54
6
20
11
34
36
18
50
46
2
32
44
14
10
12
3
5
31
23
30
24
52
13
38
43
15
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.11
10 0.19
16 0.36
17 0.36
2 -0.65
21 0.5
3 -0.5
4 -0.57
5 -0.99
7 0.33
8 0.19
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00026D0400000001

> <PUBCHEM_MMFF94_ENERGY>
5.6838

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15051449457355875779
11062470 55 17989209239339956849
12932741 1 17313381283528469833
12932764 1 18341607118510354129
14325111 11 18271807960100118185
14390081 3 13551186697421553863
177051 138 17060336361755267711
20645477 70 17967808302146964443
20651381 32 17821721719723512186
21293036 1 16877666781055136697
3248919 1 18264478645701613787
9939556 21 18343301513410715517

> <PUBCHEM_SHAPE_MULTIPOLES>
187.06
6.49
1.19
0.94
2.25
0.19
0.17
-0.54
0.17
-0.27
0.02
0.23
-0.14
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
334.624

> <PUBCHEM_SHAPE_VOLUME>
121.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM021681: Methionine sulfoxide

Structure for CHEM021681: Methionine sulfoxide