Bovine Metabolome Database: Showing structure for BMDB0063894 (Glycylvaline)

2724807
  -OEChem-12272222593D

26 25  0     1  0  0  0  0  0999 V2000
    1.1054   -2.2230    0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858   -1.3007   -0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399    0.8857   -1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931   -0.2582    0.3107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650   -0.2850   -0.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    1.3193    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743   -0.0081   -0.3374 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5060    1.7432   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    1.2991    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -1.2137   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.2134   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623   -0.1720    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221    2.1032    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    0.0833   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    2.7710   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967    1.7125   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    1.1089   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    0.5462    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995    2.2728    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266    1.0831    2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -0.7851    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841    0.5982    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -1.1308    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -2.9857    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941    0.6240   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523   -0.5345    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  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 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2724807

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.66
11 0.57
12 0.33
2 -0.57
21 0.37
24 0.5
25 0.36
26 0.36
3 -0.57
4 -0.73
5 -0.99
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <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 10 anion
3 6 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>
002993C700000001

> <PUBCHEM_MMFF94_ENERGY>
16.2741

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.658

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18338521944690931225
11031198 65 18270125728499913036
12932764 1 17846777438385153549
13380535 21 18269564999197551591
15775835 57 18201441449052441957
16945 1 18263369100988159558
20645477 70 18341894078677481175
20653091 64 18341055107833283224
20708731 107 18412832386540867038
20711985 344 17024024861636524837
21040471 1 18123745619933526096
21730867 7 18408886265052241413
230 275 18336251410061245233
23235685 24 18265895937380245424
3248919 1 18333724750084903161
5084963 1 18408608045692441537
581208 293 18336823195142053127
81228 2 17189530872183823778

> <PUBCHEM_SHAPE_MULTIPOLES>
219.38
5.06
1.82
1.1
5.46
0.59
0.24
-0.33
-0.36
-1.85
0.12
-0.29
-0.36
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.71

> <PUBCHEM_SHAPE_VOLUME>
134.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063894 (Glycylvaline)

Structure for BMDB0063894 (Glycylvaline)