Bovine Metabolome Database: Showing structure for BMDB0064063 (Serylserine)

7019104
  -OEChem-09042101483D

25 24  0     1  0  0  0  0  0999 V2000
   -2.0397   -2.1447    0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    1.0938   -1.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    1.7464    1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602   -2.0236    0.1158 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5100   -0.7347   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    0.0992    0.1930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    1.3277    0.3383 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3305    0.2489    0.4858 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3495    0.2551   -0.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1195    0.5371   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -1.0870    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    1.6287   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684   -0.9471   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    0.2653    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    0.2256   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -0.3329    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648   -1.1000   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8177   -1.2967    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618    1.1645    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955    1.3947   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    2.2460    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    1.8123   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    2.4263   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -2.0282   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.0778    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
7019104

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
61
18
42
43
53
51
50
15
11
45
30
55
19
59
17
38
32
58
37
33
40
49
12
36
52
23
20
25
57
7
26
16
41
44
46
60
8
21
47
13
31
48
56
35
54
9
14
2
24
29
39
3
5
27
34
28
10
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.57
11 0.28
12 0.28
13 0.91
16 0.37
19 0.45
2 -0.57
20 0.45
21 0.45
24 0.4
25 0.4
3 -0.68
4 -0.9
5 -0.9
6 -0.73
7 -0.85
8 0.56
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 4 5 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
006B1A6000000001

> <PUBCHEM_MMFF94_ENERGY>
19.1401

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.881

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18340495486606025667
12500047 106 18336826399140293653
12932764 1 17821722810602981377
14325111 11 18411422846814630273
14965852 173 18411704278941745375
15775835 57 18188217493909038443
17841504 4 18272652337622138048
20201158 50 18409731720606102578
20528008 55 18411696612831252005
20711985 344 16660915574384639317
21501502 16 18409452517650858013
23552423 10 18260272987807938583
2748010 2 18336827597103801527
3248919 1 18335131050899643253

> <PUBCHEM_SHAPE_MULTIPOLES>
228.23
5.36
2.01
0.88
0.73
0.49
-0.07
0.45
0.61
-0.23
0.23
-0.03
-0.36
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.397

> <PUBCHEM_SHAPE_VOLUME>
138.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064063 (Serylserine)

Structure for BMDB0064063 (Serylserine)