Bovine Metabolome Database: Showing structure for BMDB0001458 (Biotin amide)

439597
  -OEChem-09032120033D

33 34  0     1  0  0  0  0  0999 V2000
   -2.4562    1.9500   -1.0320 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -2.7882   -0.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863   -0.1484   -1.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -1.0715    0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329   -0.8983    0.2897 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441   -0.7448    0.8599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    0.1613    0.7869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3150    0.3180    0.8850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1719    1.3981    0.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7865    1.5558    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    1.1831   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    0.6560    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -1.7129   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    0.4686   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548   -0.0314    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -0.2953   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412   -0.0032    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631    0.3442    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    2.1902    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356    1.4092   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938    2.4029    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    2.1342   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646    0.4864   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -1.4796   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -1.1405    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -0.3008    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    1.3632    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    1.4179   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -0.2430   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   -0.9655    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    0.7060    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818   -0.9687    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -0.8660    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439597

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.46
10 0.23
13 0.69
15 0.06
16 0.57
2 -0.57
24 0.37
25 0.37
3 -0.57
32 0.37
33 0.37
4 -0.73
5 -0.73
6 -0.8
7 0.3
8 0.3
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
4 11 12 14 15 hydrophobe
5 1 7 8 9 10 rings
5 4 5 7 8 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0006B52D00000001

> <PUBCHEM_MMFF94_ENERGY>
32.6282

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.16

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18334580131186586848
11046707 91 18411136965190768632
12346177 29 18342167882309500213
12500047 106 18341045220845233657
12616971 3 17458348520592024820
12633257 1 17845389871647858385
12757275 245 18410575110533239411
13167823 11 18041278782038344378
14123260 362 10303817613620162722
14251751 93 18409444761277843366
15042514 8 18337960094987765635
17804303 29 18413110575725541745
17834072 33 18334018315669034172
17870717 6 18341905064617956588
19141452 34 18413111653930865129
200 152 17385724686529262688
20645477 70 14707202168395101960
21339142 126 18333730213130413845
22485316 2 18409729543648202544
22646028 1 18187083953782669528
23402539 116 17313101922071456972
23559900 14 18270953643739647120
26918003 58 17846778490662547952
351380 3 18187085070115633146
4214541 1 18410292497633087352
5104073 3 18341615961995931368
559249 180 18261387806530424026
57265010 4 17775291551358869905
573450 72 18260542299748510072
58051976 100 18335138700151884453
5924683 9 18201430423929558319
602551 16 18342457071570012550
633830 44 16588030057202929328

> <PUBCHEM_SHAPE_MULTIPOLES>
306.44
11.11
2.03
0.99
19.35
0.84
0.08
2.59
-0.37
-3.1
0.66
0.12
-0.04
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.829

> <PUBCHEM_SHAPE_VOLUME>
183.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0001458 (Biotin amide)

Structure for BMDB0001458 (Biotin amide)