data_2HO # _chem_comp.id 2HO _chem_comp.name 3,4-difluorobenzamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 F2 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-22 _chem_comp.pdbx_modified_date 2013-11-01 _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 157.118 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2HO _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 4N94 _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 2HO N1 N1 N 0 1 N N N -25.841 -0.720 -23.769 -2.946 1.283 0.002 N1 2HO 1 2HO C4 C4 C 0 1 Y N N -23.443 -0.188 -23.385 -0.971 -0.161 0.001 C4 2HO 2 2HO C5 C5 C 0 1 Y N N -22.288 -0.539 -22.671 -0.438 -1.451 -0.001 C5 2HO 3 2HO C6 C6 C 0 1 Y N N -21.050 0.003 -23.001 0.929 -1.631 -0.001 C6 2HO 4 2HO C7 C7 C 0 1 Y N N -20.953 0.908 -24.052 1.775 -0.534 0.001 C7 2HO 5 2HO F10 F10 F 0 1 N N N -22.019 2.135 -25.790 2.082 1.818 -0.001 F10 2HO 6 2HO C9 C9 C 0 1 Y N N -22.099 1.265 -24.768 1.252 0.752 0.002 C9 2HO 7 2HO F8 F8 F 0 1 N N N -19.750 1.421 -24.378 3.114 -0.717 0.001 F8 2HO 8 2HO C11 C11 C 0 1 Y N N -23.339 0.719 -24.445 -0.115 0.943 -0.003 C11 2HO 9 2HO C2 C2 C 0 1 N N N -24.761 -0.811 -22.986 -2.435 0.037 0.001 C2 2HO 10 2HO O3 O3 O 0 1 N N N -24.822 -1.420 -21.934 -3.178 -0.925 -0.001 O3 2HO 11 2HO H1 H1 H 0 1 N N N -26.699 -1.152 -23.490 -2.353 2.051 0.004 H1 2HO 12 2HO H2 H2 H 0 1 N N N -25.791 -0.220 -24.633 -3.908 1.413 -0.002 H2 2HO 13 2HO H3 H3 H 0 1 N N N -22.361 -1.240 -21.853 -1.096 -2.308 -0.002 H3 2HO 14 2HO H4 H4 H 0 1 N N N -20.169 -0.278 -22.444 1.341 -2.630 -0.002 H4 2HO 15 2HO H5 H5 H 0 1 N N N -24.217 0.995 -25.011 -0.522 1.943 -0.010 H5 2HO 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 2HO F10 C9 SING N N 1 2HO C9 C11 DOUB Y N 2 2HO C9 C7 SING Y N 3 2HO C11 C4 SING Y N 4 2HO F8 C7 SING N N 5 2HO C7 C6 DOUB Y N 6 2HO N1 C2 SING N N 7 2HO C4 C2 SING N N 8 2HO C4 C5 DOUB Y N 9 2HO C6 C5 SING Y N 10 2HO C2 O3 DOUB N N 11 2HO N1 H1 SING N N 12 2HO N1 H2 SING N N 13 2HO C5 H3 SING N N 14 2HO C6 H4 SING N N 15 2HO C11 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 2HO SMILES ACDLabs 12.01 "Fc1ccc(C(=O)N)cc1F" 2HO InChI InChI 1.03 "InChI=1S/C7H5F2NO/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H2,10,11)" 2HO InChIKey InChI 1.03 CMWOHNIHUBDEAG-UHFFFAOYSA-N 2HO SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(F)c(F)c1" 2HO SMILES CACTVS 3.385 "NC(=O)c1ccc(F)c(F)c1" 2HO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C(=O)N)F)F" 2HO SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C(=O)N)F)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 2HO "SYSTEMATIC NAME" ACDLabs 12.01 3,4-difluorobenzamide 2HO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3,4-bis(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 2HO "Create component" 2013-10-22 RCSB 2HO "Initial release" 2013-11-06 RCSB #