data_K3M # _chem_comp.id K3M _chem_comp.name 2-fluoro-4-methylbenzamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 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 2018-10-25 _chem_comp.pdbx_modified_date 2018-12-14 _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 153.154 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K3M _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 5QK6 _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 K3M C4 C1 C 0 1 Y N N -3.187 2.243 3.457 -0.549 0.283 0.001 C4 K3M 1 K3M C5 C2 C 0 1 N N N -3.240 0.785 3.739 -2.026 0.335 0.001 C5 K3M 2 K3M C6 C3 C 0 1 Y N N -4.194 2.921 2.724 0.110 -0.950 -0.001 C6 K3M 3 K3M C7 C4 C 0 1 Y N N -4.109 4.330 2.500 1.492 -0.990 -0.001 C7 K3M 4 K3M N N1 N 0 1 N N N -4.077 -0.005 2.987 -2.658 1.526 -0.003 N K3M 5 K3M C C5 C 0 1 N N N -2.833 6.499 2.714 3.726 0.135 0.000 C K3M 6 K3M O O1 O 0 1 N N N -2.544 0.291 4.633 -2.670 -0.695 0.004 O K3M 7 K3M C1 C6 C 0 1 Y N N -2.988 5.032 3.000 2.220 0.186 0.001 C1 K3M 8 K3M C2 C7 C 0 1 Y N N -1.999 4.355 3.727 1.572 1.409 0.003 C2 K3M 9 K3M C3 C8 C 0 1 Y N N -2.097 2.984 3.956 0.194 1.465 -0.002 C3 K3M 10 K3M F F1 F 0 1 N N N -5.212 2.244 2.201 -0.601 -2.099 -0.002 F K3M 11 K3M H1 H1 H 0 1 N N N -4.886 4.849 1.959 2.004 -1.941 -0.002 H1 K3M 12 K3M H2 H2 H 0 1 N N N -4.127 -0.988 3.161 -2.143 2.348 -0.005 H2 K3M 13 K3M H3 H3 H 0 1 N N N -4.636 0.404 2.266 -3.627 1.560 -0.003 H3 K3M 14 K3M H4 H4 H 0 1 N N N -3.306 7.082 3.518 4.089 0.125 -1.028 H4 K3M 15 K3M H5 H5 H 0 1 N N N -1.764 6.751 2.659 4.119 1.011 0.515 H5 K3M 16 K3M H6 H6 H 0 1 N N N -3.316 6.739 1.755 4.060 -0.768 0.512 H6 K3M 17 K3M H7 H7 H 0 1 N N N -1.152 4.902 4.114 2.148 2.323 0.004 H7 K3M 18 K3M H8 H8 H 0 1 N N N -1.327 2.482 4.524 -0.308 2.421 -0.005 H8 K3M 19 # 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 K3M F C6 SING N N 1 K3M C7 C6 DOUB Y N 2 K3M C7 C1 SING Y N 3 K3M C C1 SING N N 4 K3M C6 C4 SING Y N 5 K3M N C5 SING N N 6 K3M C1 C2 DOUB Y N 7 K3M C4 C5 SING N N 8 K3M C4 C3 DOUB Y N 9 K3M C2 C3 SING Y N 10 K3M C5 O DOUB N N 11 K3M C7 H1 SING N N 12 K3M N H2 SING N N 13 K3M N H3 SING N N 14 K3M C H4 SING N N 15 K3M C H5 SING N N 16 K3M C H6 SING N N 17 K3M C2 H7 SING N N 18 K3M C3 H8 SING N N 19 # 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 K3M SMILES ACDLabs 12.01 "c1(C(=O)N)ccc(cc1F)C" K3M InChI InChI 1.03 "InChI=1S/C8H8FNO/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H2,10,11)" K3M InChIKey InChI 1.03 PLKJXPACQBBJDC-UHFFFAOYSA-N K3M SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(C(N)=O)c(F)c1" K3M SMILES CACTVS 3.385 "Cc1ccc(C(N)=O)c(F)c1" K3M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)F)C(=O)N" K3M SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)F)C(=O)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 K3M "SYSTEMATIC NAME" ACDLabs 12.01 2-fluoro-4-methylbenzamide K3M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 2-fluoranyl-4-methyl-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 K3M "Create component" 2018-10-25 RCSB K3M "Initial release" 2018-12-19 RCSB #