data_5M7 # _chem_comp.id 5M7 _chem_comp.name "6-chloranyl-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-22 _chem_comp.pdbx_modified_date 2016-03-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 366.841 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5M7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5EDC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5M7 N1 N1 N 0 1 Y N N 6.151 8.097 19.716 1.087 -1.677 -0.013 N1 5M7 1 5M7 C2 C1 C 0 1 Y N N 5.744 7.918 18.454 1.602 -0.466 -0.002 C2 5M7 2 5M7 C3 C2 C 0 1 Y N N 4.469 7.250 18.154 0.780 0.683 0.000 C3 5M7 3 5M7 C4 C3 C 0 1 Y N N 3.687 6.787 19.193 -0.614 0.528 -0.010 C4 5M7 4 5M7 C5 C4 C 0 1 Y N N 5.375 7.639 20.751 -0.235 -1.886 -0.022 C5 5M7 5 5M7 C6 C5 C 0 1 Y N N 4.139 6.970 20.545 -1.133 -0.791 -0.021 C6 5M7 6 5M7 C7 C6 C 0 1 Y N N 3.377 6.507 21.632 -2.515 -1.025 -0.032 C7 5M7 7 5M7 C8 C7 C 0 1 Y N N 3.836 6.705 22.907 -2.983 -2.306 -0.044 C8 5M7 8 5M7 C9 C8 C 0 1 Y N N 5.068 7.366 23.143 -2.102 -3.386 -0.045 C9 5M7 9 5M7 C10 C9 C 0 1 Y N N 5.822 7.825 22.098 -0.754 -3.192 -0.034 C10 5M7 10 5M7 C11 C10 C 0 1 Y N N 2.421 6.091 18.934 -1.513 1.702 -0.008 C11 5M7 11 5M7 C12 C11 C 0 1 Y N N 2.431 4.686 19.038 -1.528 2.576 -1.096 C12 5M7 12 5M7 C13 C12 C 0 1 Y N N 1.231 6.769 18.580 -2.356 1.938 1.080 C13 5M7 13 5M7 C14 C13 C 0 1 Y N N 0.069 6.020 18.330 -3.196 3.031 1.073 C14 5M7 14 5M7 C15 C14 C 0 1 Y N N 1.269 3.962 18.801 -2.369 3.669 -1.088 C15 5M7 15 5M7 C16 C15 C 0 1 Y N N 0.094 4.633 18.449 -3.205 3.894 -0.009 C16 5M7 16 5M7 C17 C16 C 0 1 N N N 4.021 7.086 16.761 1.379 2.026 0.013 C17 5M7 17 5M7 O18 O1 O 0 1 N N N 3.788 6.049 16.144 1.576 2.665 1.184 O18 5M7 18 5M7 O19 O2 O 0 1 N N N 3.820 8.297 16.143 1.696 2.560 -1.032 O19 5M7 19 5M7 N20 N2 N 0 1 N N N 6.548 8.413 17.353 2.976 -0.315 0.009 N20 5M7 20 5M7 C21 C17 C 0 1 N N N 6.668 7.495 16.218 3.578 -0.899 -1.197 C21 5M7 21 5M7 C22 C18 C 0 1 N N N 7.866 8.856 17.823 3.559 -0.892 1.227 C22 5M7 22 5M7 C23 C19 C 0 1 N N N 8.672 7.692 18.419 5.057 -0.580 1.274 C23 5M7 23 5M7 C24 C20 C 0 1 N N N 7.820 6.504 16.413 5.076 -0.586 -1.222 C24 5M7 24 5M7 C25 C21 C 0 1 N N N 8.170 6.369 17.881 5.735 -1.167 0.032 C25 5M7 25 5M7 CL1 CL1 CL 0 0 N N N 2.912 6.167 24.229 -4.694 -2.594 -0.057 CL26 5M7 26 5M7 H1 H1 H 0 1 N N N 2.438 6.000 21.463 -3.206 -0.195 -0.032 H1 5M7 27 5M7 H2 H2 H 0 1 N N N 5.414 7.508 24.156 -2.494 -4.392 -0.054 H2 5M7 28 5M7 H3 H3 H 0 1 N N N 6.758 8.329 22.290 -0.085 -4.040 -0.036 H3 5M7 29 5M7 H4 H4 H 0 1 N N N 3.343 4.171 19.302 -0.881 2.397 -1.943 H4 5M7 30 5M7 H5 H5 H 0 1 N N N 1.216 7.846 18.503 -2.350 1.265 1.925 H5 5M7 31 5M7 H6 H6 H 0 1 N N N -0.845 6.521 18.045 -3.852 3.213 1.912 H6 5M7 32 5M7 H7 H7 H 0 1 N N N 1.273 2.886 18.888 -2.381 4.346 -1.930 H7 5M7 33 5M7 H8 H8 H 0 1 N N N -0.808 4.067 18.267 -3.865 4.749 -0.010 H8 5M7 34 5M7 H9 H9 H 0 1 N N N 3.482 6.262 15.270 1.973 3.546 1.142 H9 5M7 35 5M7 H10 H10 H 0 1 N N N 6.851 8.079 15.304 3.432 -1.979 -1.189 H10 5M7 36 5M7 H11 H11 H 0 1 N N N 5.728 6.933 16.112 3.104 -0.474 -2.082 H11 5M7 37 5M7 H12 H12 H 0 1 N N N 8.424 9.280 16.975 3.071 -0.463 2.102 H12 5M7 38 5M7 H13 H13 H 0 1 N N N 7.729 9.628 18.595 3.414 -1.972 1.222 H13 5M7 39 5M7 H14 H14 H 0 1 N N N 9.732 7.812 18.153 5.203 0.500 1.291 H14 5M7 40 5M7 H15 H15 H 0 1 N N N 8.566 7.701 19.514 5.492 -1.021 2.170 H15 5M7 41 5M7 H16 H16 H 0 1 N N N 7.520 5.521 16.022 5.526 -1.033 -2.109 H16 5M7 42 5M7 H17 H17 H 0 1 N N N 8.702 6.864 15.863 5.223 0.494 -1.243 H17 5M7 43 5M7 H18 H18 H 0 1 N N N 7.274 6.064 18.442 6.794 -0.909 0.040 H18 5M7 44 5M7 H19 H19 H 0 1 N N N 8.954 5.607 18.000 5.622 -2.251 0.034 H19 5M7 45 # 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 5M7 O19 C17 DOUB N N 1 5M7 O18 C17 SING N N 2 5M7 C21 C24 SING N N 3 5M7 C21 N20 SING N N 4 5M7 C24 C25 SING N N 5 5M7 C17 C3 SING N N 6 5M7 N20 C22 SING N N 7 5M7 N20 C2 SING N N 8 5M7 C22 C23 SING N N 9 5M7 C25 C23 SING N N 10 5M7 C3 C2 DOUB Y N 11 5M7 C3 C4 SING Y N 12 5M7 C14 C16 DOUB Y N 13 5M7 C14 C13 SING Y N 14 5M7 C16 C15 SING Y N 15 5M7 C2 N1 SING Y N 16 5M7 C13 C11 DOUB Y N 17 5M7 C15 C12 DOUB Y N 18 5M7 C11 C12 SING Y N 19 5M7 C11 C4 SING N N 20 5M7 C4 C6 DOUB Y N 21 5M7 N1 C5 DOUB Y N 22 5M7 C6 C5 SING Y N 23 5M7 C6 C7 SING Y N 24 5M7 C5 C10 SING Y N 25 5M7 C7 C8 DOUB Y N 26 5M7 C10 C9 DOUB Y N 27 5M7 C8 C9 SING Y N 28 5M7 C8 CL1 SING N N 29 5M7 C7 H1 SING N N 30 5M7 C9 H2 SING N N 31 5M7 C10 H3 SING N N 32 5M7 C12 H4 SING N N 33 5M7 C13 H5 SING N N 34 5M7 C14 H6 SING N N 35 5M7 C15 H7 SING N N 36 5M7 C16 H8 SING N N 37 5M7 O18 H9 SING N N 38 5M7 C21 H10 SING N N 39 5M7 C21 H11 SING N N 40 5M7 C22 H12 SING N N 41 5M7 C22 H13 SING N N 42 5M7 C23 H14 SING N N 43 5M7 C23 H15 SING N N 44 5M7 C24 H16 SING N N 45 5M7 C24 H17 SING N N 46 5M7 C25 H18 SING N N 47 5M7 C25 H19 SING N N 48 # 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 5M7 InChI InChI 1.03 "InChI=1S/C21H19ClN2O2/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21(25)26)20(23-17)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,25,26)" 5M7 InChIKey InChI 1.03 URBVMCHIBNRDKB-UHFFFAOYSA-N 5M7 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1c(nc2ccc(Cl)cc2c1c3ccccc3)N4CCCCC4" 5M7 SMILES CACTVS 3.385 "OC(=O)c1c(nc2ccc(Cl)cc2c1c3ccccc3)N4CCCCC4" 5M7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2c3cc(ccc3nc(c2C(=O)O)N4CCCCC4)Cl" 5M7 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2c3cc(ccc3nc(c2C(=O)O)N4CCCCC4)Cl" # 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 5M7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-chloranyl-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5M7 "Create component" 2015-10-22 EBI 5M7 "Initial release" 2016-03-09 RCSB #