ContaminantDB: Showing structure for CHEM036059: 5-Amino-2-oxopentanoic acid

439402
  -OEChem-03122001293D

18 17  0     0  0  0  0  0  0999 V2000
    0.8391    1.5899   -0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    0.5682    0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -1.5421   -0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582    0.1869    0.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    0.2877    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045   -0.5096   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421   -0.6174   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    0.3681   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550   -0.3317    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    0.9250    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365    0.9643   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -1.1352   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -1.1595    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484   -1.2292   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -1.2952    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744    0.7385    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -0.4292    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318    0.1463    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439402

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
17
14
18
2
20
8
16
9
13
10
19
7
15
4
5
12
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
16 0.36
17 0.36
18 0.5
2 -0.65
3 -0.57
4 -0.99
6 0.06
7 0.27
8 0.51
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006B46A00000001

> <PUBCHEM_MMFF94_ENERGY>
4.0372

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.515

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18202004317443604647
11062470 55 17988924478871481193
12932764 1 17417800747361396929
14325111 11 18410855473429905511
20201158 50 18334577953427119275
20645477 70 18339357466349589863
20871998 22 18055637214044068998
23552333 60 18341894065539137794
29004967 10 18335423469574077168
5460574 1 9295292737405372583

> <PUBCHEM_SHAPE_MULTIPOLES>
162.63
5.8
1.17
0.57
4.1
0.01
0
-0.35
-0.08
-0.66
0.01
0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
305.038

> <PUBCHEM_SHAPE_VOLUME>
100.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM036059: 5-Amino-2-oxopentanoic acid

Structure for CHEM036059: 5-Amino-2-oxopentanoic acid