data_KBM # _chem_comp.id KBM _chem_comp.name "(4-chlorophenyl)(5-methoxy-1-benzofuran-2-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 Cl O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 286.710 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KBM _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 3AD4 _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 KBM CL1 CL1 CL 0 0 N N N -20.216 -1.239 -6.127 -5.846 -1.666 0.057 CL1 KBM 1 KBM C2 C2 C 0 1 Y N N -21.727 -0.687 -7.002 -4.427 -0.666 0.024 C2 KBM 2 KBM C3 C3 C 0 1 Y N N -21.605 0.316 -7.977 -4.551 0.711 0.109 C3 KBM 3 KBM C4 C4 C 0 1 Y N N -22.714 0.801 -8.688 -3.428 1.510 0.084 C4 KBM 4 KBM C5 C5 C 0 1 Y N N -23.021 -1.210 -6.765 -3.175 -1.250 -0.081 C5 KBM 5 KBM C6 C6 C 0 1 Y N N -24.144 -0.737 -7.479 -2.044 -0.461 -0.107 C6 KBM 6 KBM C7 C7 C 0 1 Y N N -23.998 0.285 -8.445 -2.163 0.928 -0.028 C7 KBM 7 KBM C8 C8 C 0 1 N N N -25.151 0.848 -9.260 -0.955 1.779 -0.055 C8 KBM 8 KBM O9 O9 O 0 1 N N N -24.972 1.738 -10.084 -1.064 2.990 -0.092 O9 KBM 9 KBM C10 C10 C 0 1 Y N N -26.544 0.355 -9.103 0.377 1.163 -0.038 C10 KBM 10 KBM O11 O11 O 0 1 Y N N -27.423 0.987 -9.967 0.621 -0.163 -0.100 O11 KBM 11 KBM C12 C12 C 0 1 Y N N -28.719 0.454 -9.742 1.946 -0.410 -0.064 C12 KBM 12 KBM C13 C13 C 0 1 Y N N -29.949 0.749 -10.343 2.694 -1.581 -0.099 C13 KBM 13 KBM C14 C14 C 0 1 Y N N -27.168 -0.607 -8.273 1.554 1.842 0.036 C14 KBM 14 KBM C15 C15 C 0 1 Y N N -28.564 -0.551 -8.675 2.608 0.829 0.027 C15 KBM 15 KBM C16 C16 C 0 1 Y N N -29.693 -1.245 -8.242 4.003 0.877 0.081 C16 KBM 16 KBM C17 C17 C 0 1 Y N N -30.933 -0.947 -8.845 4.727 -0.298 0.045 C17 KBM 17 KBM C18 C18 C 0 1 Y N N -31.056 0.024 -9.876 4.069 -1.523 -0.045 C18 KBM 18 KBM O19 O19 O 0 1 N N N -32.052 -1.635 -8.411 6.085 -0.260 0.097 O19 KBM 19 KBM C20 C20 C 0 1 N N N -32.789 -1.248 -7.234 6.771 -1.513 0.055 C20 KBM 20 KBM H3 H3 H 0 1 N N N -20.628 0.727 -8.186 -5.530 1.159 0.194 H3 KBM 21 KBM H4 H4 H 0 1 N N N -22.579 1.577 -9.427 -3.526 2.583 0.149 H4 KBM 22 KBM H5 H5 H 0 1 N N N -23.152 -1.985 -6.024 -3.084 -2.324 -0.142 H5 KBM 23 KBM H6 H6 H 0 1 N N N -25.120 -1.158 -7.286 -1.068 -0.917 -0.189 H6 KBM 24 KBM H13 H13 H 0 1 N N N -30.040 1.492 -11.121 2.197 -2.537 -0.168 H13 KBM 25 KBM H14 H14 H 0 1 N N N -26.714 -1.234 -7.520 1.683 2.913 0.092 H14 KBM 26 KBM H16 H16 H 0 1 N N N -29.620 -1.992 -7.465 4.512 1.827 0.151 H16 KBM 27 KBM H18 H18 H 0 1 N N N -32.027 0.209 -10.311 4.644 -2.437 -0.072 H18 KBM 28 KBM H20 H20 H 0 1 N N N -33.634 -1.937 -7.087 7.846 -1.340 0.103 H20 KBM 29 KBM H20A H20A H 0 0 N N N -32.126 -1.288 -6.357 6.463 -2.124 0.903 H20A KBM 30 KBM H20B H20B H 0 0 N N N -33.169 -0.224 -7.360 6.528 -2.029 -0.874 H20B KBM 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 KBM CL1 C2 SING N N 1 KBM C2 C3 DOUB Y N 2 KBM C2 C5 SING Y N 3 KBM C3 C4 SING Y N 4 KBM C4 C7 DOUB Y N 5 KBM C5 C6 DOUB Y N 6 KBM C6 C7 SING Y N 7 KBM C7 C8 SING N N 8 KBM C8 O9 DOUB N N 9 KBM C8 C10 SING N N 10 KBM C10 O11 SING Y N 11 KBM C10 C14 DOUB Y N 12 KBM O11 C12 SING Y N 13 KBM C12 C13 DOUB Y N 14 KBM C12 C15 SING Y N 15 KBM C13 C18 SING Y N 16 KBM C14 C15 SING Y N 17 KBM C15 C16 DOUB Y N 18 KBM C16 C17 SING Y N 19 KBM C17 C18 DOUB Y N 20 KBM C17 O19 SING N N 21 KBM O19 C20 SING N N 22 KBM C3 H3 SING N N 23 KBM C4 H4 SING N N 24 KBM C5 H5 SING N N 25 KBM C6 H6 SING N N 26 KBM C13 H13 SING N N 27 KBM C14 H14 SING N N 28 KBM C16 H16 SING N N 29 KBM C18 H18 SING N N 30 KBM C20 H20 SING N N 31 KBM C20 H20A SING N N 32 KBM C20 H20B 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 KBM SMILES_CANONICAL CACTVS 3.352 "COc1ccc2oc(cc2c1)C(=O)c3ccc(Cl)cc3" KBM SMILES CACTVS 3.352 "COc1ccc2oc(cc2c1)C(=O)c3ccc(Cl)cc3" KBM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc2c(c1)cc(o2)C(=O)c3ccc(cc3)Cl" KBM SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc2c(c1)cc(o2)C(=O)c3ccc(cc3)Cl" KBM InChI InChI 1.03 "InChI=1S/C16H11ClO3/c1-19-13-6-7-14-11(8-13)9-15(20-14)16(18)10-2-4-12(17)5-3-10/h2-9H,1H3" KBM InChIKey InChI 1.03 SVQLTYVFAXKBMP-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 KBM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(4-chlorophenyl)-(5-methoxy-1-benzofuran-2-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KBM "Create component" 2010-02-01 PDBJ KBM "Modify aromatic_flag" 2011-06-04 RCSB KBM "Modify descriptor" 2011-06-04 RCSB #