data_UFV # _chem_comp.id UFV _chem_comp.name "3-BROMO-5-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 Br F3 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-10 _chem_comp.pdbx_modified_date 2015-12-11 _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 255.035 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UFV _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 5AOL _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 UFV C1 C1 C 0 1 Y N N 90.951 88.859 -41.631 0.932 -0.031 -0.003 C1 UFV 1 UFV C2 C2 C 0 1 Y N N 92.171 89.480 -41.443 -0.292 -0.678 -0.002 C2 UFV 2 UFV C3 C3 C 0 1 Y N N 92.371 90.777 -41.877 -1.464 0.054 -0.000 C3 UFV 3 UFV C4 C4 C 0 1 Y N N 91.333 91.433 -42.518 -1.421 1.437 0.001 C4 UFV 4 UFV C5 C5 C 0 1 Y N N 90.103 90.809 -42.718 -0.200 2.093 0.001 C5 UFV 5 UFV C6 C6 C 0 1 Y N N 89.903 89.505 -42.270 0.984 1.355 -0.001 C6 UFV 6 UFV N1 N1 N 0 1 N N N 88.658 88.827 -42.476 2.221 2.011 -0.002 N1 UFV 7 UFV N2 N2 N 0 1 N N N 89.045 91.505 -43.376 -0.154 3.492 0.001 N2 UFV 8 UFV BR BR BR 0 0 N N N 90.683 87.056 -40.976 2.533 -1.038 0.001 BR UFV 9 UFV C7 C7 C 0 1 N N N 93.691 91.449 -41.681 -2.793 -0.656 0.000 C7 UFV 10 UFV F1 F1 F 0 1 N N N 94.169 91.811 -42.866 -2.583 -2.039 -0.002 F1 UFV 11 UFV F2 F2 F 0 1 N N N 94.536 90.609 -41.097 -3.514 -0.296 1.144 F2 UFV 12 UFV F3 F3 F 0 1 N N N 93.580 92.520 -40.900 -3.516 -0.292 -1.141 F3 UFV 13 UFV H2 H2 H 0 1 N N N 92.974 88.948 -40.954 -0.331 -1.757 -0.004 H2 UFV 14 UFV H4 H4 H 0 1 N N N 91.479 92.444 -42.868 -2.339 2.006 0.003 H4 UFV 15 UFV H21N H21N H 0 0 N N N 88.241 90.913 -43.434 -0.978 4.004 0.002 H21N UFV 16 UFV H22N H22N H 0 0 N N N 88.815 92.329 -42.858 0.701 3.950 0.001 H22N UFV 17 UFV H11N H11N H 0 0 N N N 88.020 89.436 -42.947 3.043 1.497 -0.003 H11N UFV 18 UFV H12N H12N H 0 0 N N N 88.811 88.010 -43.032 2.256 2.981 -0.000 H12N UFV 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 UFV C1 C2 SING Y N 1 UFV C1 C6 DOUB Y N 2 UFV C1 BR SING N N 3 UFV C2 C3 DOUB Y N 4 UFV C3 C4 SING Y N 5 UFV C3 C7 SING N N 6 UFV C4 C5 DOUB Y N 7 UFV C5 C6 SING Y N 8 UFV C5 N2 SING N N 9 UFV C6 N1 SING N N 10 UFV C7 F1 SING N N 11 UFV C7 F2 SING N N 12 UFV C7 F3 SING N N 13 UFV C2 H2 SING N N 14 UFV C4 H4 SING N N 15 UFV N2 H21N SING N N 16 UFV N2 H22N SING N N 17 UFV N1 H11N SING N N 18 UFV N1 H12N 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 UFV InChI InChI 1.03 "InChI=1S/C7H6BrF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2" UFV InChIKey InChI 1.03 OVGAPUVMLZWQQF-UHFFFAOYSA-N UFV SMILES_CANONICAL CACTVS 3.385 "Nc1cc(cc(Br)c1N)C(F)(F)F" UFV SMILES CACTVS 3.385 "Nc1cc(cc(Br)c1N)C(F)(F)F" UFV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(cc(c(c1N)N)Br)C(F)(F)F" UFV SMILES "OpenEye OEToolkits" 1.7.6 "c1c(cc(c(c1N)N)Br)C(F)(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 UFV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-bromanyl-5-(trifluoromethyl)benzene-1,2-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UFV "Create component" 2015-09-10 EBI UFV "Initial release" 2015-12-16 RCSB #