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 
# 
