Bovine Metabolome Database: Showing structure for BMDB0002006 (2,3-Diaminopropionic acid)

97328
  -OEChem-09032120143D

15 14  0     1  0  0  0  0  0999 V2000
   -0.9247    1.5094    0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963    0.0566   -0.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503   -1.9450    0.3094 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124    0.9972   -0.2136 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296   -0.5726    0.4654 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5265   -0.3760   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    0.3303   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -0.3921    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -0.5905   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -1.0626    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -2.1000    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703   -2.5967    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    1.0822   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    1.2112    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514    2.0912    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97328

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
11 0.36
12 0.36
13 0.36
14 0.36
15 0.5
2 -0.57
3 -0.99
4 -0.99
5 0.33
6 0.27
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00017C3000000001

> <PUBCHEM_MMFF94_ENERGY>
1.9555

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14450578069209847826
18185500 45 17836357151402038531
20096714 4 18195536886996210760
21040471 1 18335423465152554652
23552449 1 18051132793876919508
24536 1 18412552028408679548
29004967 10 11815599904985684630
5943 1 15335201677092359683

> <PUBCHEM_SHAPE_MULTIPOLES>
122.36
2.07
1.54
0.78
0.57
0.39
0.04
-0.66
0.44
-0.04
-0.29
-0.18
-0.03
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
223.954

> <PUBCHEM_SHAPE_VOLUME>
77.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0002006 (2,3-Diaminopropionic acid)

Structure for BMDB0002006 (2,3-Diaminopropionic acid)