data_IW4 # _chem_comp.id IW4 _chem_comp.name "4-[(E)-2-(3-aminophenyl)ethenyl]-2,6-dibromoaniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 Br2 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-12 _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 368.066 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IW4 _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 3IMU _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 IW4 NAA NAA N 0 1 N N N -1.805 0.488 -0.939 7.327 -1.227 -0.011 NAA IW4 1 IW4 NAB NAB N 0 1 N N N 0.142 -0.105 -11.386 -3.821 -0.607 -0.009 NAB IW4 2 IW4 BRAC BRAC BR 0 0 N N N 0.564 -2.827 -10.044 -3.478 2.436 -0.002 BRAC IW4 3 IW4 BRAD BRAD BR 0 0 N N N -0.487 2.736 -10.535 -1.964 -3.042 0.001 BRAD IW4 4 IW4 CAE CAE C 0 1 N N N 0.418 -0.683 -5.046 2.574 -0.046 0.006 CAE IW4 5 IW4 CAF CAF C 0 1 N N N -0.392 0.133 -5.868 1.617 0.896 0.005 CAF IW4 6 IW4 CAG CAG C 0 1 Y N N 1.305 -1.289 -1.480 5.679 2.063 0.001 CAG IW4 7 IW4 CAH CAH C 0 1 Y N N 0.235 -0.693 -0.823 6.666 1.095 0.002 CAH IW4 8 IW4 CAI CAI C 0 1 Y N N 1.349 -1.288 -2.881 4.349 1.699 0.002 CAI IW4 9 IW4 CAJ CAJ C 0 1 Y N N -0.721 -0.079 -2.963 4.992 -0.631 -0.005 CAJ IW4 10 IW4 CAK CAK C 0 1 Y N N 0.025 -1.059 -7.908 -0.801 1.483 0.005 CAK IW4 11 IW4 CAL CAL C 0 1 Y N N -0.435 1.260 -8.058 -0.156 -0.849 0.009 CAL IW4 12 IW4 CAM CAM C 0 1 Y N N -0.781 -0.091 -1.567 6.326 -0.253 -0.001 CAM IW4 13 IW4 CAN CAN C 0 1 Y N N 0.177 -1.150 -9.277 -2.128 1.112 -0.000 CAN IW4 14 IW4 CAO CAO C 0 1 Y N N -0.291 1.197 -9.451 -1.485 -1.213 -0.002 CAO IW4 15 IW4 CAP CAP C 0 1 Y N N 0.010 -0.019 -10.060 -2.476 -0.235 -0.004 CAP IW4 16 IW4 CAQ CAQ C 0 1 Y N N 0.343 -0.679 -3.638 3.995 0.346 0.005 CAQ IW4 17 IW4 CAR CAR C 0 1 Y N N -0.276 0.127 -7.265 0.197 0.503 0.006 CAR IW4 18 IW4 HNAA HNAA H 0 0 N N N -2.439 0.868 -1.613 7.089 -2.167 -0.022 HNAA IW4 19 IW4 HNAB HNAB H 0 0 N N N -2.281 -0.192 -0.381 8.260 -0.962 -0.012 HNAB IW4 20 IW4 HNAC HNAC H 0 0 N N N -0.009 0.795 -11.796 -4.512 0.073 -0.010 HNAC IW4 21 IW4 HNAD HNAD H 0 0 N N N 1.064 -0.422 -11.609 -4.065 -1.546 -0.011 HNAD IW4 22 IW4 HAE HAE H 0 1 N N N 1.130 -1.342 -5.520 2.303 -1.092 0.009 HAE IW4 23 IW4 HAF HAF H 0 1 N N N -1.122 0.781 -5.406 1.888 1.941 0.003 HAF IW4 24 IW4 HAG HAG H 0 1 N N N 2.100 -1.751 -0.913 5.951 3.108 0.003 HAG IW4 25 IW4 HAH HAH H 0 1 N N N 0.190 -0.696 0.256 7.706 1.387 0.005 HAH IW4 26 IW4 HAI HAI H 0 1 N N N 2.175 -1.767 -3.385 3.581 2.458 0.001 HAI IW4 27 IW4 HAJ HAJ H 0 1 N N N -1.508 0.400 -3.527 4.725 -1.677 -0.017 HAJ IW4 28 IW4 HAK HAK H 0 1 N N N 0.146 -1.953 -7.314 -0.531 2.529 0.003 HAK IW4 29 IW4 HAL HAL H 0 1 N N N -0.674 2.204 -7.592 0.612 -1.609 0.010 HAL IW4 30 # 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 IW4 CAM NAA SING N N 1 IW4 NAA HNAA SING N N 2 IW4 NAA HNAB SING N N 3 IW4 NAB CAP SING N N 4 IW4 NAB HNAC SING N N 5 IW4 NAB HNAD SING N N 6 IW4 BRAC CAN SING N N 7 IW4 BRAD CAO SING N N 8 IW4 CAF CAE DOUB N N 9 IW4 CAE CAQ SING N E 10 IW4 CAE HAE SING N N 11 IW4 CAR CAF SING N N 12 IW4 CAF HAF SING N N 13 IW4 CAI CAG DOUB Y N 14 IW4 CAG CAH SING Y N 15 IW4 CAG HAG SING N N 16 IW4 CAM CAH DOUB Y N 17 IW4 CAH HAH SING N N 18 IW4 CAQ CAI SING Y N 19 IW4 CAI HAI SING N N 20 IW4 CAQ CAJ DOUB Y N 21 IW4 CAJ CAM SING Y N 22 IW4 CAJ HAJ SING N N 23 IW4 CAN CAK DOUB Y N 24 IW4 CAK CAR SING Y N 25 IW4 CAK HAK SING N N 26 IW4 CAO CAL SING Y N 27 IW4 CAL CAR DOUB Y N 28 IW4 CAL HAL SING N N 29 IW4 CAP CAN SING Y N 30 IW4 CAP CAO DOUB Y N 31 # 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 IW4 SMILES ACDLabs 11.02 "Brc1cc(cc(Br)c1N)\C=C\c2cccc(N)c2" IW4 SMILES_CANONICAL CACTVS 3.352 "Nc1cccc(/C=C/c2cc(Br)c(N)c(Br)c2)c1" IW4 SMILES CACTVS 3.352 "Nc1cccc(C=Cc2cc(Br)c(N)c(Br)c2)c1" IW4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)N)/C=C/c2cc(c(c(c2)Br)N)Br" IW4 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)N)C=Cc2cc(c(c(c2)Br)N)Br" IW4 InChI InChI 1.03 "InChI=1S/C14H12Br2N2/c15-12-7-10(8-13(16)14(12)18)5-4-9-2-1-3-11(17)6-9/h1-8H,17-18H2/b5-4+" IW4 InChIKey InChI 1.03 KYCYQIDURIMUDR-SNAWJCMRSA-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 IW4 "SYSTEMATIC NAME" ACDLabs 11.02 "4-[(E)-2-(3-aminophenyl)ethenyl]-2,6-dibromoaniline" IW4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[(E)-2-(3-aminophenyl)ethenyl]-2,6-dibromo-aniline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IW4 "Create component" 2009-08-12 RCSB IW4 "Modify aromatic_flag" 2011-06-04 RCSB IW4 "Modify descriptor" 2011-06-04 RCSB #