3D structure for (5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-1-Octen-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}-5-heptenoic acid (DB08675)

94286438
  -OEChem-10051721253D

56 57  0     1  0  0  0  0  0999 V2000
   -2.7596   -2.6485    0.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905   -1.4071    1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    1.3099   -0.2794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634    2.4799   -0.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    0.2653   -0.0482 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9684    1.7049   -0.2472 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8696    0.5520    0.6584 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0523    2.5325    0.4890 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4932    1.6458    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -0.5202   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    1.8828    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.8946   -1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    2.3100   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    2.4942    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180   -3.0450   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504    1.5940   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -3.1370   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398    1.7573    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -3.7009    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734    0.8829   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6672    1.0716    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -3.8167    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6919    0.1797   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   -2.4927    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834   -0.3015    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    1.9756   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663   -0.3172    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724    3.5537    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    2.0488    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    1.3733    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -0.5782   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    0.0435   -2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    1.6485    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -1.9454   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    2.5528   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    3.5451    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    2.2840    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907   -3.9677   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945    1.8377   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378    0.5453   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -3.7980   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   -2.1730   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    1.4908    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5459    2.8088    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -4.6946    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -3.0615    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -0.1704   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962    1.1336   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9768    2.1184   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6475    0.8396    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -4.2571    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -4.4846    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4284   -0.8770   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6813    0.3314   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7592    0.4066   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -1.7941    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 56  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 15  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08675

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SRIZDZJPKIYUPZ-IDUFWMFESA-N/SDF?record_type=3d

> <SMILES>
[H]\C(CCCC(O)=O)=C(/[H])C[C@@]1([H])[C@]2([H])C[C@@]([H])(N=N2)[C@]1([H])C(\[H])=C(/[H])CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H32N2O2/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)21-22-19)13-10-7-8-11-14-20(23)24/h7,9-10,12,16-19H,2-6,8,11,13-15H2,1H3,(H,23,24)/b10-7-,12-9+/t16-,17-,18-,19+/m1/s1

> <INCHI_KEY>
SRIZDZJPKIYUPZ-IDUFWMFESA-N

> <FORMULA>
C20H32N2O2

> <MOLECULAR_WEIGHT>
332.4803

> <EXACT_MASS>
332.246378278

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9975695637305607

> <JCHEM_AVERAGE_POLARIZABILITY>
39.36924927984419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
5.074463049666665

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.386727477623915

> <JCHEM_PKA_STRONGEST_BASIC>
1.1326204301272935

> <JCHEM_POLAR_SURFACE_AREA>
62.019999999999996

> <JCHEM_REFRACTIVITY>
99.22599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-1-Octen-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}-5-heptenoic acid (DB08675)

Structure for (5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-1-Octen-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}-5-heptenoic acid (DB08675)