ContaminantDB: Showing structure for CHEM035556: beta-Leucine

439734
  -OEChem-09032120423D

22 21  0     1  0  0  0  0  0999 V2000
    2.7653   -0.2443    0.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592   -0.6736   -1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731    1.8119   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -0.6751   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    0.7021   -0.3898 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7895    0.9513    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -0.8704    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262   -0.9234   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -0.0786   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186   -1.4609   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    0.7316   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    1.9272   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    0.9679    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830   -1.8529    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -0.8267    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160   -0.1133    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274   -0.2616   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -0.7744   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -1.9545   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    1.7486   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485    2.6970   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485   -0.8975    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  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
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439734

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
2 -0.57
20 0.36
21 0.36
22 0.5
3 -0.99
5 0.27
6 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 9 anion
3 4 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0006B5B600000001

> <PUBCHEM_MMFF94_ENERGY>
5.252

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 15070046678368953826
15310529 11 15140969499097417299
20711978 78 17470753446715062467
20711985 344 18262529078167527572
21040471 1 17976543814549668212
21922407 69 14476950147765079702
24536 1 18040726865344274934
29004967 10 18268716171762125058
369184 2 15841835534023647419
5084963 1 17704076213340198382

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.49
1.35
1.14
1.04
0.59
0.11
-1.05
-0.23
-0.57
0.12
-0.14
-0.37
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
309.818

> <PUBCHEM_SHAPE_VOLUME>
106.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM035556: beta-Leucine

Structure for CHEM035556: beta-Leucine