data_260 # _chem_comp.id 260 _chem_comp.name "2-(bromomethyl)-1,3-difluorobenzene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 Br F2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-02 _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 207.015 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 260 _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 2RB0 _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 260 BRAC BRAC BR 0 0 N N N -24.239 24.118 -0.927 -2.070 0.001 0.303 BRAC 260 1 260 CAG CAG C 0 1 N N N -22.570 24.099 -1.943 -0.697 0.003 -1.104 CAG 260 2 260 CAJ CAJ C 0 1 Y N N -22.574 25.096 -3.112 0.671 0.001 -0.471 CAJ 260 3 260 CAH CAH C 0 1 Y N N -23.278 24.842 -4.294 1.298 -1.199 -0.182 CAH 260 4 260 FAA FAA F 0 1 N N N -23.974 23.701 -4.415 0.686 -2.368 -0.468 FAA 260 5 260 CAE CAE C 0 1 Y N N -23.277 25.747 -5.359 2.555 -1.200 0.399 CAE 260 6 260 CAD CAD C 0 1 Y N N -22.567 26.937 -5.262 3.182 -0.003 0.692 CAD 260 7 260 CAF CAF C 0 1 Y N N -21.857 27.212 -4.098 2.557 1.195 0.404 CAF 260 8 260 CAI CAI C 0 1 Y N N -21.861 26.297 -3.044 1.302 1.198 -0.182 CAI 260 9 260 FAB FAB F 0 1 N N N -21.168 26.584 -1.932 0.693 2.369 -0.468 FAB 260 10 260 HAG1 HAG1 H 0 0 N N N -21.747 24.365 -1.263 -0.811 -0.886 -1.725 HAG1 260 11 260 HAG2 HAG2 H 0 0 N N N -22.448 23.091 -2.365 -0.810 0.894 -1.721 HAG2 260 12 260 HAE HAE H 0 1 N N N -23.829 25.521 -6.259 3.045 -2.135 0.624 HAE 260 13 260 HAD HAD H 0 1 N N N -22.566 27.641 -6.081 4.162 -0.005 1.146 HAD 260 14 260 HAF HAF H 0 1 N N N -21.302 28.134 -4.010 3.048 2.129 0.633 HAF 260 15 # 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 260 BRAC CAG SING N N 1 260 CAG CAJ SING N N 2 260 CAJ CAH DOUB Y N 3 260 CAJ CAI SING Y N 4 260 CAH FAA SING N N 5 260 CAH CAE SING Y N 6 260 CAE CAD DOUB Y N 7 260 CAD CAF SING Y N 8 260 CAF CAI DOUB Y N 9 260 CAI FAB SING N N 10 260 CAG HAG1 SING N N 11 260 CAG HAG2 SING N N 12 260 CAE HAE SING N N 13 260 CAD HAD SING N N 14 260 CAF HAF SING N N 15 # 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 260 SMILES ACDLabs 10.04 "BrCc1c(F)cccc1F" 260 SMILES_CANONICAL CACTVS 3.341 "Fc1cccc(F)c1CBr" 260 SMILES CACTVS 3.341 "Fc1cccc(F)c1CBr" 260 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)F)CBr)F" 260 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)F)CBr)F" 260 InChI InChI 1.03 "InChI=1S/C7H5BrF2/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2" 260 InChIKey InChI 1.03 LSXJPJGBWSZHTM-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 260 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(bromomethyl)-1,3-difluorobenzene" 260 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(bromomethyl)-1,3-difluoro-benzene" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 260 "Create component" 2007-10-02 RCSB 260 "Modify aromatic_flag" 2011-06-04 RCSB 260 "Modify descriptor" 2011-06-04 RCSB #