data_KM0 # _chem_comp.id KM0 _chem_comp.name "8-(benzyloxy)-5-chloroquinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-30 _chem_comp.pdbx_modified_date 2012-02-24 _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 269.726 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KM0 _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 3AHK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 KM0 C1 C1 C 0 1 Y N N 24.160 16.645 5.149 -4.036 -0.330 -1.198 C1 KM0 1 KM0 C2 C2 C 0 1 Y N N 23.862 17.656 6.055 -5.333 0.150 -1.196 C2 KM0 2 KM0 C3 C3 C 0 1 Y N N 24.618 18.818 6.080 -5.982 0.385 0.002 C3 KM0 3 KM0 C4 C4 C 0 1 Y N N 25.669 18.970 5.183 -5.334 0.139 1.198 C4 KM0 4 KM0 C5 C5 C 0 1 Y N N 25.960 17.965 4.271 -4.038 -0.342 1.197 C5 KM0 5 KM0 C6 C6 C 0 1 Y N N 25.204 16.806 4.258 -3.389 -0.575 -0.001 C6 KM0 6 KM0 C7 C7 C 0 1 N N N 25.512 15.741 3.292 -1.976 -1.099 -0.003 C7 KM0 7 KM0 O8 O8 O 0 1 N N N 26.624 15.957 2.376 -1.061 -0.001 0.002 O8 KM0 8 KM0 C9 C9 C 0 1 Y N N 26.403 16.288 1.072 0.264 -0.302 0.001 C9 KM0 9 KM0 C10 C10 C 0 1 Y N N 27.233 17.169 0.390 0.671 -1.606 -0.004 C10 KM0 10 KM0 C11 C11 C 0 1 Y N N 26.994 17.474 -0.944 2.024 -1.935 -0.005 C11 KM0 11 KM0 C12 C12 C 0 1 Y N N 25.907 16.913 -1.591 2.981 -0.964 -0.000 C12 KM0 12 KM0 C13 C13 C 0 1 Y N N 25.075 16.034 -0.903 2.600 0.389 0.005 C13 KM0 13 KM0 C14 C14 C 0 1 Y N N 25.328 15.722 0.432 1.225 0.729 0.001 C14 KM0 14 KM0 N15 N15 N 0 1 Y N N 24.554 14.879 1.149 0.858 2.014 -0.000 N15 KM0 15 KM0 C16 C16 C 0 1 Y N N 23.498 14.304 0.586 1.748 2.977 -0.002 C16 KM0 16 KM0 C17 C17 C 0 1 Y N N 23.212 14.583 -0.747 3.115 2.711 -0.003 C17 KM0 17 KM0 C18 C18 C 0 1 Y N N 23.987 15.446 -1.514 3.559 1.419 0.010 C18 KM0 18 KM0 CL19 CL19 CL 0 0 N N N 25.631 17.350 -3.307 4.662 -1.397 -0.001 CL19 KM0 19 KM0 H1 H1 H 0 1 N N N 23.577 15.736 5.141 -3.531 -0.517 -2.134 H1 KM0 20 KM0 H2 H2 H 0 1 N N N 23.038 17.536 6.743 -5.839 0.343 -2.131 H2 KM0 21 KM0 H3 H3 H 0 1 N N N 24.392 19.599 6.791 -6.994 0.761 0.003 H3 KM0 22 KM0 H4 H4 H 0 1 N N N 26.261 19.873 5.196 -5.841 0.323 2.134 H4 KM0 23 KM0 H5 H5 H 0 1 N N N 26.775 18.087 3.573 -3.532 -0.534 2.131 H5 KM0 24 KM0 H7 H7 H 0 1 N N N 25.752 14.841 3.877 -1.814 -1.711 0.884 H7 KM0 25 KM0 H7A H7A H 0 1 N N N 24.613 15.603 2.674 -1.814 -1.703 -0.896 H7A KM0 26 KM0 H10 H10 H 0 1 N N N 28.071 17.620 0.901 -0.067 -2.394 -0.008 H10 KM0 27 KM0 H11 H11 H 0 1 N N N 27.653 18.146 -1.474 2.320 -2.974 -0.009 H11 KM0 28 KM0 H16 H16 H 0 1 N N N 22.872 13.631 1.153 1.411 4.003 -0.002 H16 KM0 29 KM0 H17 H17 H 0 1 N N N 22.355 14.111 -1.204 3.824 3.526 -0.004 H17 KM0 30 KM0 H18 H18 H 0 1 N N N 23.747 15.648 -2.547 4.615 1.195 0.010 H18 KM0 31 # 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 KM0 C1 C2 DOUB Y N 1 KM0 C1 C6 SING Y N 2 KM0 C2 C3 SING Y N 3 KM0 C3 C4 DOUB Y N 4 KM0 C4 C5 SING Y N 5 KM0 C5 C6 DOUB Y N 6 KM0 C6 C7 SING N N 7 KM0 C7 O8 SING N N 8 KM0 O8 C9 SING N N 9 KM0 C9 C10 DOUB Y N 10 KM0 C9 C14 SING Y N 11 KM0 C10 C11 SING Y N 12 KM0 C11 C12 DOUB Y N 13 KM0 C12 C13 SING Y N 14 KM0 C12 CL19 SING N N 15 KM0 C13 C14 DOUB Y N 16 KM0 C13 C18 SING Y N 17 KM0 C14 N15 SING Y N 18 KM0 N15 C16 DOUB Y N 19 KM0 C16 C17 SING Y N 20 KM0 C17 C18 DOUB Y N 21 KM0 C1 H1 SING N N 22 KM0 C2 H2 SING N N 23 KM0 C3 H3 SING N N 24 KM0 C4 H4 SING N N 25 KM0 C5 H5 SING N N 26 KM0 C7 H7 SING N N 27 KM0 C7 H7A SING N N 28 KM0 C10 H10 SING N N 29 KM0 C11 H11 SING N N 30 KM0 C16 H16 SING N N 31 KM0 C17 H17 SING N N 32 KM0 C18 H18 SING N N 33 # 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 KM0 SMILES ACDLabs 12.01 "Clc2ccc(OCc1ccccc1)c3ncccc23" KM0 SMILES_CANONICAL CACTVS 3.370 "Clc1ccc(OCc2ccccc2)c3ncccc13" KM0 SMILES CACTVS 3.370 "Clc1ccc(OCc2ccccc2)c3ncccc13" KM0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COc2ccc(c3c2nccc3)Cl" KM0 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COc2ccc(c3c2nccc3)Cl" KM0 InChI InChI 1.03 "InChI=1S/C16H12ClNO/c17-14-8-9-15(16-13(14)7-4-10-18-16)19-11-12-5-2-1-3-6-12/h1-10H,11H2" KM0 InChIKey InChI 1.03 LPPVIXWNCVGAJV-UHFFFAOYSA-N # 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 KM0 "SYSTEMATIC NAME" ACDLabs 12.01 "8-(benzyloxy)-5-chloroquinoline" KM0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 5-chloro-8-phenylmethoxy-quinoline # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KM0 "Create component" 2010-04-30 PDBJ KM0 "Modify aromatic_flag" 2011-06-04 RCSB KM0 "Modify descriptor" 2011-06-04 RCSB #