Bovine Metabolome Database: Showing structure for BMDB0011756 (N-Acetylleucine)

70912
  -OEChem-09042100143D

27 26  0     1  0  0  0  0  0999 V2000
    2.3343    0.9871    0.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    2.6600   -0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -1.6256   -1.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -0.6749    0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    0.4874    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    1.2970    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243    0.6453   -0.1119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6884    0.1538   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -0.8006    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    1.5426    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -1.7026   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -2.9694    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199    1.1276    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    1.5518    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    2.2593   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    0.5186   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415    1.0590   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -0.5527   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727   -0.3013   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -1.6238    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -0.6391    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -1.1452    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -0.8133    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -3.8249   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -2.9157    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -3.1125    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    1.5874    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  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
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70912

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.66
11 0.57
12 0.06
2 -0.57
23 0.37
27 0.5
3 -0.57
4 -0.73
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 1 2 10 anion
3 5 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001150000000002

> <PUBCHEM_MMFF94_ENERGY>
20.7568

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338508746082506812
100427 49 18123477085308071923
15490181 8 18269000962506537056
16945 1 18409164411376680097
20645477 70 18343299259080627079
20711985 344 17118621176548336886
20871998 184 17117216524832122724
21160774 45 17543627986397843007
23552423 10 18412265004418741909
2748010 2 18192156112036803497
528862 383 18343015584431612735
81228 2 17259906217478295384

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
3.5
2.87
1.07
2.1
0.04
0.24
-0.64
0.14
-2.36
-0.2
0.26
-0.3
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.871

> <PUBCHEM_SHAPE_VOLUME>
138.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0011756 (N-Acetylleucine)

Structure for BMDB0011756 (N-Acetylleucine)