data_238
# 
_chem_comp.id                                    238 
_chem_comp.name                                  
;6-CHLORO-2-(2'-FLUOROBIPHENYL-4-YL)-3-METHYLQUINOLINE-4-CARBOXYLIC ACID
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H15 Cl F N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-29 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        391.822 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     238 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
238 F1   F1  F  0 1 N N N 54.434 48.021 -3.208 5.281  -0.670 2.048  F1   238 1  
238 C19  C19 C  0 1 Y N N 54.916 47.869 -1.946 5.919  -0.446 0.879  C19  238 2  
238 C22  C22 C  0 1 Y N N 55.966 48.664 -1.448 7.300  -0.484 0.825  C22  238 3  
238 C21  C21 C  0 1 Y N N 56.397 48.568 -0.108 7.954  -0.255 -0.372 C21  238 4  
238 C20  C20 C  0 1 Y N N 55.975 47.437 0.677  7.232  0.013  -1.521 C20  238 5  
238 C18  C18 C  0 1 Y N N 54.846 46.643 0.259  5.853  0.052  -1.481 C18  238 6  
238 C17  C17 C  0 1 Y N N 54.342 46.836 -1.074 5.186  -0.183 -0.280 C17  238 7  
238 C16  C16 C  0 1 Y N N 53.262 45.853 -1.471 3.705  -0.147 -0.231 C16  238 8  
238 C12  C12 C  0 1 Y N N 53.562 45.050 -2.608 3.014  0.933  -0.780 C12  238 9  
238 C13  C13 C  0 1 Y N N 52.023 45.659 -0.688 3.001  -1.198 0.358  C13  238 10 
238 C9   C9  C  0 1 Y N N 51.129 44.655 -1.135 1.625  -1.166 0.403  C9   238 11 
238 C23  C23 C  0 1 Y N N 51.465 43.890 -2.291 0.935  -0.082 -0.141 C23  238 12 
238 C8   C8  C  0 1 Y N N 52.707 44.064 -3.061 1.638  0.966  -0.735 C8   238 13 
238 C3   C3  C  0 1 Y N N 50.543 42.827 -2.755 -0.546 -0.047 -0.092 C3   238 14 
238 N1   N1  N  0 1 Y N N 50.212 42.048 -1.618 -1.212 -1.176 -0.207 N1   238 15 
238 C7   C7  C  0 1 Y N N 49.374 40.966 -1.676 -2.545 -1.225 -0.174 C7   238 16 
238 C11  C11 C  0 1 Y N N 49.092 40.256 -0.449 -3.230 -2.448 -0.299 C11  238 17 
238 C15  C15 C  0 1 Y N N 48.224 39.120 -0.482 -4.590 -2.467 -0.260 C15  238 18 
238 C14  C14 C  0 1 Y N N 47.655 38.720 -1.756 -5.322 -1.291 -0.098 C14  238 19 
238 CL1  CL1 CL 0 0 N N N 46.599 37.374 -1.863 -7.056 -1.360 -0.055 CL1  238 20 
238 C10  C10 C  0 1 Y N N 47.942 39.423 -2.938 -4.691 -0.087 0.027  C10  238 21 
238 C6   C6  C  0 1 Y N N 48.816 40.577 -2.907 -3.294 -0.032 -0.009 C6   238 22 
238 C4   C4  C  0 1 Y N N 49.166 41.356 -4.099 -2.575 1.236  0.121  C4   238 23 
238 C5   C5  C  0 1 N N N 48.622 40.927 -5.434 -3.296 2.514  0.295  C5   238 24 
238 O2   O2  O  0 1 N N N 49.359 40.330 -6.181 -3.562 2.914  1.411  O2   238 25 
238 O1   O1  O  0 1 N N N 47.399 41.204 -5.790 -3.660 3.235  -0.783 O1   238 26 
238 C2   C2  C  0 1 Y N N 50.046 42.512 -4.047 -1.189 1.189  0.080  C2   238 27 
238 C1   C1  C  0 1 N N N 50.389 43.275 -5.207 -0.381 2.454  0.214  C1   238 28 
238 H22  H22 H  0 1 N N N 56.454 49.365 -2.109 7.869  -0.692 1.719  H22  238 29 
238 H21  H21 H  0 1 N N N 57.032 49.329 0.321  9.033  -0.284 -0.410 H21  238 30 
238 H20  H20 H  0 1 N N N 56.506 47.182 1.582  7.748  0.191  -2.453 H20  238 31 
238 H18  H18 H  0 1 N N N 54.393 45.925 0.927  5.291  0.262  -2.379 H18  238 32 
238 H12  H12 H  0 1 N N N 54.490 45.218 -3.134 3.559  1.745  -1.239 H12  238 33 
238 H13  H13 H  0 1 N N N 51.809 46.256 0.186  3.535  -2.037 0.778  H13  238 34 
238 H9   H9  H  0 1 N N N 50.205 44.471 -0.607 1.080  -1.979 0.858  H9   238 35 
238 H8   H8  H  0 1 N N N 52.936 43.459 -3.926 1.104  1.804  -1.159 H8   238 36 
238 H11  H11 H  0 1 N N N 49.532 40.580 0.483  -2.678 -3.368 -0.426 H11  238 37 
238 H15  H15 H  0 1 N N N 47.997 38.572 0.421  -5.111 -3.408 -0.357 H15  238 38 
238 H10  H10 H  0 1 N N N 47.509 39.101 -3.874 -5.267 0.817  0.152  H10  238 39 
238 HO1  HO1 H  0 1 N N N 47.240 40.869 -6.665 -4.130 4.064  -0.619 HO1  238 40 
238 H11A 1H1 H  0 0 N N N 50.477 44.337 -4.935 -0.216 2.886  -0.773 H11A 238 41 
238 H12A 2H1 H  0 0 N N N 51.349 42.919 -5.609 -0.922 3.167  0.837  H12A 238 42 
238 H13A 3H1 H  0 0 N N N 49.605 43.156 -5.969 0.580  2.225  0.675  H13A 238 43 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
238 F1  C19  SING N N 1  
238 C19 C22  DOUB Y N 2  
238 C19 C17  SING Y N 3  
238 C22 C21  SING Y N 4  
238 C22 H22  SING N N 5  
238 C21 C20  DOUB Y N 6  
238 C21 H21  SING N N 7  
238 C20 C18  SING Y N 8  
238 C20 H20  SING N N 9  
238 C18 C17  DOUB Y N 10 
238 C18 H18  SING N N 11 
238 C17 C16  SING N N 12 
238 C16 C12  SING Y N 13 
238 C16 C13  DOUB Y N 14 
238 C12 C8   DOUB Y N 15 
238 C12 H12  SING N N 16 
238 C13 C9   SING Y N 17 
238 C13 H13  SING N N 18 
238 C9  C23  DOUB Y N 19 
238 C9  H9   SING N N 20 
238 C23 C8   SING Y N 21 
238 C23 C3   SING N N 22 
238 C8  H8   SING N N 23 
238 C3  C2   SING Y N 24 
238 C3  N1   DOUB Y N 25 
238 N1  C7   SING Y N 26 
238 C7  C6   SING Y N 27 
238 C7  C11  DOUB Y N 28 
238 C11 C15  SING Y N 29 
238 C11 H11  SING N N 30 
238 C15 C14  DOUB Y N 31 
238 C15 H15  SING N N 32 
238 C14 C10  SING Y N 33 
238 C14 CL1  SING N N 34 
238 C10 C6   DOUB Y N 35 
238 C10 H10  SING N N 36 
238 C6  C4   SING Y N 37 
238 C4  C5   SING N N 38 
238 C4  C2   DOUB Y N 39 
238 C5  O2   DOUB N N 40 
238 C5  O1   SING N N 41 
238 O1  HO1  SING N N 42 
238 C2  C1   SING N N 43 
238 C1  H11A SING N N 44 
238 C1  H12A SING N N 45 
238 C1  H13A SING N N 46 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
238 SMILES           ACDLabs              10.04 Fc1ccccc1c4ccc(c2nc3ccc(Cl)cc3c(c2C)C(=O)O)cc4                                                                                           
238 InChI            InChI                1.02b InChI=1/C23H15ClFNO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)/f/h27H 
238 InChIKey         InChI                1.02b JMFHBQIOFLEORU-LELJVTLKCS                                                                                                                
238 SMILES_CANONICAL CACTVS               3.341 Cc1c(nc2ccc(Cl)cc2c1C(O)=O)c3ccc(cc3)c4ccccc4F                                                                                           
238 SMILES           CACTVS               3.341 Cc1c(nc2ccc(Cl)cc2c1C(O)=O)c3ccc(cc3)c4ccccc4F                                                                                           
238 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4F)Cl)C(=O)O                                                                                           
238 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4F)Cl)C(=O)O                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
238 "SYSTEMATIC NAME" ACDLabs              10.04 
;6-chloro-2-(2'-fluorobiphenyl-4-yl)-3-methylquinoline-4-carboxylic acid
;
238 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-chloro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-quinoline-4-carboxylic acid" 
# 
