Bovine Metabolome Database: Showing structure for BMDB0063756 (Alanylleucine)

96801
  -OEChem-12242200283D

32 31  0     1  0  0  0  0  0999 V2000
   -0.2330    2.6031    0.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078    2.5828   -0.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    0.4468   -1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027    0.0037    0.3550 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485   -1.1782   -0.6268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -0.3309    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -1.8716    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    0.4716   -0.1323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0842   -2.2693   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298   -2.5011    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    1.9744    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    0.0294   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -0.5369    0.3404 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2988    0.5762    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -0.0732    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    0.0163   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252   -2.2658    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    0.3178   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -1.8114   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -1.9780   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764   -3.3560   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -3.5700    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -2.4441    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270   -2.0590    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -0.2207    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240   -1.2943    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    1.0554    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    1.3581    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    0.1874    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554   -1.5689   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -0.4800   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755    3.5724    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 32  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96801

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
24
27
3
29
6
14
25
28
7
21
4
15
26
10
18
22
17
16
23
12
11
13
5
19
9
8
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
11 0.66
12 0.57
13 0.33
2 -0.57
25 0.37
3 -0.57
30 0.36
31 0.36
32 0.5
4 -0.73
5 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 1 2 11 anion
3 7 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00017A2100000002

> <PUBCHEM_MMFF94_ENERGY>
20.9745

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17615405857684339245
12138202 97 18268148652079565132
12500047 106 18266173925280881036
12716758 59 18339360747445569384
14817 1 12774995324579644167
16945 1 18260834803715874859
20524608 308 18268430144157127318
20645476 183 17678478379917580022
20645477 70 17257081001367551047
20711985 344 18195839381616604383
20871998 184 18342183249750139895
21524375 3 17905606601543772093
232386 152 18263931097311213150
23402539 116 18270666589905828365
23419403 2 17397495099758672988
23557571 272 18272096015215016308
23559900 14 18341605963812913610
257057 1 18196925793626042263
305870 269 17400929596010821120
6338986 31 18197490946908352975
81228 2 18410015446398630857

> <PUBCHEM_SHAPE_MULTIPOLES>
260.54
4.65
2.96
1.13
3.59
1.36
-0.16
-2.04
0.14
-2.25
0.15
0.18
-0.34
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
495.659

> <PUBCHEM_SHAPE_VOLUME>
160.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063756 (Alanylleucine)

Structure for BMDB0063756 (Alanylleucine)