data_9TW # _chem_comp.id 9TW _chem_comp.name 3-chloranyl-4-fluoranyl-benzamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 Cl F N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-12 _chem_comp.pdbx_modified_date 2017-08-11 _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 173.572 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9TW _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 5OFW _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 9TW C1 C1 C 0 1 Y N N -28.656 -21.206 -27.277 -0.236 -0.758 0.003 C1 9TW 1 9TW C2 C2 C 0 1 Y N N -28.968 -19.926 -27.632 1.079 -0.340 0.001 C2 9TW 2 9TW C3 C3 C 0 1 Y N N -28.947 -19.557 -28.940 1.378 1.014 -0.001 C3 9TW 3 9TW C4 C4 C 0 1 Y N N -28.686 -20.460 -29.927 0.360 1.954 -0.001 C4 9TW 4 9TW C5 C5 C 0 1 Y N N -28.367 -21.748 -29.574 -0.957 1.548 0.001 C5 9TW 5 9TW C6 C6 C 0 1 Y N N -28.371 -22.136 -28.242 -1.265 0.185 -0.002 C6 9TW 6 9TW CL1 CL1 CL 0 0 N N N -29.354 -18.790 -26.434 2.361 -1.512 0.001 CL1 9TW 7 9TW F1 F1 F 0 1 N N N -29.220 -18.263 -29.265 2.668 1.418 -0.002 F1 9TW 8 9TW C7 C7 C 0 1 N N N -28.059 -23.521 -27.758 -2.675 -0.256 -0.001 C7 9TW 9 9TW O1 O1 O 0 1 N N N -27.822 -23.712 -26.555 -3.569 0.567 0.004 O1 9TW 10 9TW N1 N1 N 0 1 N N N -28.063 -24.500 -28.655 -2.970 -1.571 -0.004 N1 9TW 11 9TW H1 H1 H 0 1 N N N -28.634 -21.486 -26.234 -0.468 -1.813 0.005 H1 9TW 12 9TW H2 H2 H 0 1 N N N -28.729 -20.168 -30.966 0.598 3.008 0.002 H2 9TW 13 9TW H3 H3 H 0 1 N N N -28.111 -22.465 -30.340 -1.750 2.281 0.001 H3 9TW 14 9TW H4 H4 H 0 1 N N N -27.869 -25.439 -28.371 -2.256 -2.228 -0.008 H4 9TW 15 9TW H5 H5 H 0 1 N N N -28.260 -24.298 -29.614 -3.895 -1.861 -0.003 H5 9TW 16 # 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 9TW C4 C5 DOUB Y N 1 9TW C4 C3 SING Y N 2 9TW C5 C6 SING Y N 3 9TW F1 C3 SING N N 4 9TW C3 C2 DOUB Y N 5 9TW N1 C7 SING N N 6 9TW C6 C7 SING N N 7 9TW C6 C1 DOUB Y N 8 9TW C7 O1 DOUB N N 9 9TW C2 C1 SING Y N 10 9TW C2 CL1 SING N N 11 9TW C1 H1 SING N N 12 9TW C4 H2 SING N N 13 9TW C5 H3 SING N N 14 9TW N1 H4 SING N N 15 9TW N1 H5 SING N N 16 # 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 9TW InChI InChI 1.03 "InChI=1S/C7H5ClFNO/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11)" 9TW InChIKey InChI 1.03 AEYMQEMBMKCNEG-UHFFFAOYSA-N 9TW SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(F)c(Cl)c1" 9TW SMILES CACTVS 3.385 "NC(=O)c1ccc(F)c(Cl)c1" 9TW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C(=O)N)Cl)F" 9TW SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C(=O)N)Cl)F" # 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 9TW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 3-chloranyl-4-fluoranyl-benzamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9TW "Create component" 2017-07-12 EBI 9TW "Initial release" 2017-08-16 RCSB #