Bovine Metabolome Database: Showing structure for BMDB0063764 (Alanylvaline)

96799
  -OEChem-12242200343D

29 28  0     1  0  0  0  0  0999 V2000
    1.3083   -2.2030    0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    0.9088   -1.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.3237   -0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -0.2247    0.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343    0.9586    0.3252 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    1.3291    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -0.0011   -0.3530 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8223    1.7238   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948    1.3340    1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493   -0.1096    0.4746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5193    0.2554   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574   -1.2140   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308   -1.4337   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    2.1185   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    0.0711   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -0.7518    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    2.7530   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740    1.6749   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    1.0839   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    0.5778    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    2.3096    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727    1.1387    2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.1876    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026   -2.2428    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964   -1.3964   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290   -1.6990    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986    1.0582   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    1.8485    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -2.9716    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  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 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  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
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96799

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
7
38
39
42
44
16
45
9
36
35
27
4
26
49
43
8
47
51
30
22
46
28
23
50
11
33
18
12
48
10
41
24
25
52
29
31
37
3
15
13
17
14
32
20
5
19
6
2
21
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.33
11 0.57
12 0.66
16 0.37
2 -0.57
27 0.36
28 0.36
29 0.5
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 3 12 anion
3 6 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00017A1F00000001

> <PUBCHEM_MMFF94_ENERGY>
16.4263

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.658

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18339645658338048918
11031198 65 18270970153662147068
12932764 1 17894628115548031327
13380535 21 18340214092996498727
13380536 127 15719672048441409221
14325111 11 18411141367827646061
15219456 202 18334010588252566477
15775835 57 18271813470284793549
16945 1 18190735336897497822
20339313 130 17346332453091181670
20645477 70 18341894087135611943
20653091 64 18341052921858401384
20708731 107 18411986866589233908
20711985 344 16878496809603286533
21501502 16 18410856577131051027
21524375 3 18047465909893089996
21730867 7 18408602586630726900
23552423 10 18407478855903940727
3248919 1 18335409206051100937
581208 293 18336259158372073335
7364860 26 18202845452592331042
8030462 33 18059569222085238125

> <PUBCHEM_SHAPE_MULTIPOLES>
239.96
5.65
1.95
1.07
4
0.66
0.17
-0.37
-0.02
-1.19
0.16
-0.36
-0.36
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
457.383

> <PUBCHEM_SHAPE_VOLUME>
147.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063764 (Alanylvaline)

Structure for BMDB0063764 (Alanylvaline)