Bovine Metabolome Database: Showing structure for BMDB0109670 (L-3-Cyanoalanine)

439742
  -OEChem-10191916403D

14 13  0     1  0  0  0  0  0999 V2000
    0.4355   -1.7020    0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -0.8599   -0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    1.6161    0.2868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   -0.4552   -0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    0.6790    0.4789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7045    1.1493   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -0.6788   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    0.2515   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    0.6224    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    1.2041   -1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    2.1611   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    1.6637   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    1.2846    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -2.5756    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439742

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
3
2
9
5
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.36
13 0.36
14 0.5
2 -0.57
3 -0.99
4 -0.56
5 0.33
6 0.2
7 0.66
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006B5BE00000001

> <PUBCHEM_MMFF94_ENERGY>
5.1408

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13510550697616433184
18185500 45 17758677750200883131
21040471 1 18120651593817422984
23211744 25 18262820470402845244
23552333 60 18272931609507531401
23552423 10 18335422335681871813
23552449 11 18340190921821873737
24536 1 17702085998536114537
29004967 10 17702942526599593174

> <PUBCHEM_SHAPE_MULTIPOLES>
142.94
2.78
1.58
0.77
1.79
0.03
0.04
-0.31
0.3
-0.64
-0.19
-0.2
-0.1
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
268.959

> <PUBCHEM_SHAPE_VOLUME>
86.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109670 (L-3-Cyanoalanine)

Structure for BMDB0109670 (L-3-Cyanoalanine)