3D structure for Besifloxacin (DB06771)

10178705
  -OEChem-10051721293D

48 51  0     1  0  0  0  0  0999 V2000
    1.1220    1.9818    0.5825 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7753   -2.8904   -0.3459 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -2.5873   -0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6035   -1.7261    0.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287    0.3885   -0.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    1.2037    0.3344 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064   -0.3852    0.1730 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.9965    1.3097   -2.2576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    2.6343    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013    3.6797    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    3.5886   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    0.1815    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    0.8178   -0.9230 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3608   -0.0435   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056    0.8890    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596   -1.1181    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    0.0187   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -0.5999    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674   -0.1991    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163   -0.1045    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -1.1403   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    0.4301    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -0.3272   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   -1.4512   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -1.8967   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -2.1715   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2591   -0.4822   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630    2.7812    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    4.5111    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739    3.5083   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    3.2238   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728    4.3707   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    1.6906   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493    0.5103   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -0.9681   -1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435   -2.0045    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7718   -1.4744    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520    0.4842   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186   -0.9859   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    1.6887    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -0.5714    2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    0.8054    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.7582    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215   -0.9815    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -3.1899   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    1.8331   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1655    0.5216   -2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5733   -1.8691    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 24  2  0  0  0  0
  4 27  1  0  0  0  0
  4 48  1  0  0  0  0
  5 27  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 23  2  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06771

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H]1CCCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,9-11H,1-6,8,22H2,(H,26,27)/t10-/m1/s1

> <INCHI_KEY>
QFFGVLORLPOAEC-SNVBAGLBSA-N

> <FORMULA>
C19H21ClFN3O3

> <MOLECULAR_WEIGHT>
393.84

> <EXACT_MASS>
393.125547465

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05201741691629791

> <JCHEM_AVERAGE_POLARIZABILITY>
39.01581265126012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.5403667086905216

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.451831018676465

> <JCHEM_PKA_STRONGEST_BASIC>
9.842946659193412

> <JCHEM_POLAR_SURFACE_AREA>
86.87

> <JCHEM_REFRACTIVITY>
101.75079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 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 Besifloxacin (DB06771)

Structure for Besifloxacin (DB06771)