ContaminantDB: Showing structure for CHEM024435: 4-Amino-2-methylenebutanoic acid

5318003
  -OEChem-09042102523D

17 16  0     0  0  0  0  0  0999 V2000
    2.5671   -0.1267   -0.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -1.6920    0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441   -0.3857   -0.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    0.2821    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -0.0499   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    0.6159    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -0.5235    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    1.8798   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    1.1310    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -0.5521    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600    0.8015   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968   -0.8973   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    0.3928    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1988   -1.1730    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889    2.7008    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    2.1486   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777   -0.8848   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318003

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
16
3
13
15
5
2
9
10
11
4
12
6
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
13 0.36
14 0.36
15 0.15
16 0.15
17 0.5
2 -0.57
3 -0.99
4 0.14
5 0.27
6 -0.12
7 0.71
8 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 8 hydrophobe
3 1 2 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0051257300000001

> <PUBCHEM_MMFF94_ENERGY>
6.509

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18333447664279711629
14128692 85 18059572533256856709
14390081 3 11963389644026574279
18185500 45 18342174419086285135
21040471 1 17834110123413388504
21293036 1 18335994150521430940
23552333 60 18059576922850661425
23552423 10 17973168331100804298
23552449 11 18336528487112699385
29004967 10 18408603638871334241

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
3.46
1.47
0.71
2.29
0.27
-0.02
-0.77
0.53
-0.75
-0.05
0.09
0.03
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
276.439

> <PUBCHEM_SHAPE_VOLUME>
92.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM024435: 4-Amino-2-methylenebutanoic acid

Structure for CHEM024435: 4-Amino-2-methylenebutanoic acid