data_IW5 # _chem_comp.id IW5 _chem_comp.name "4-[(E)-2-(4-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 IW5 _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 3IMV _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 IW5 NAA NAA N 0 1 N N N 0.589 -0.290 0.561 8.070 0.643 0.001 NAA IW5 1 IW5 NAB NAB N 0 1 N N N 0.057 -0.013 -11.429 -3.898 -0.381 -0.007 NAB IW5 2 IW5 BRAC BRAC BR 0 0 N N N -0.529 2.792 -10.242 -3.291 2.621 0.000 BRAC IW5 3 IW5 BRAD BRAD BR 0 0 N N N 0.526 -2.788 -10.230 -2.260 -2.968 -0.001 BRAD IW5 4 IW5 CAE CAE C 0 1 N N N 0.478 -0.618 -5.015 2.523 -0.380 0.004 CAE IW5 5 IW5 CAF CAF C 0 1 N N N -0.257 0.215 -5.887 1.651 0.642 0.003 CAF IW5 6 IW5 CAG CAG C 0 1 Y N N -0.348 0.341 -1.507 6.234 -0.922 -0.000 CAG IW5 7 IW5 CAH CAH C 0 1 Y N N 1.492 -1.196 -1.447 5.797 1.449 -0.009 CAH IW5 8 IW5 CAI CAI C 0 1 Y N N -0.387 0.270 -2.900 4.880 -1.176 0.002 CAI IW5 9 IW5 CAJ CAJ C 0 1 Y N N 1.443 -1.262 -2.852 4.441 1.204 -0.001 CAJ IW5 10 IW5 CAK CAK C 0 1 Y N N -0.362 1.211 -8.022 -0.706 1.438 0.004 CAK IW5 11 IW5 CAL CAL C 0 1 Y N N 0.103 -1.105 -7.930 -0.267 -0.942 0.007 CAL IW5 12 IW5 CAM CAM C 0 1 Y N N 0.589 -0.381 -0.772 6.697 0.390 -0.003 CAM IW5 13 IW5 CAN CAN C 0 1 Y N N -0.282 1.167 -9.390 -2.061 1.184 0.000 CAN IW5 14 IW5 CAO CAO C 0 1 Y N N 0.181 -1.166 -9.324 -1.624 -1.188 -0.002 CAO IW5 15 IW5 CAP CAP C 0 1 Y N N -0.010 -0.007 -10.076 -2.525 -0.127 -0.003 CAP IW5 16 IW5 CAQ CAQ C 0 1 Y N N 0.499 -0.543 -3.603 3.971 -0.113 0.002 CAQ IW5 17 IW5 CAR CAR C 0 1 Y N N -0.183 0.091 -7.270 0.202 0.375 0.005 CAR IW5 18 IW5 HNAA HNAA H 0 0 N N N 1.317 -0.865 0.935 8.699 -0.096 0.005 HNAA IW5 19 IW5 HNAB HNAB H 0 0 N N N 0.743 0.661 0.830 8.394 1.557 -0.005 HNAB IW5 20 IW5 HNAC HNAC H 0 0 N N N 0.261 -0.938 -11.749 -4.527 0.357 -0.007 HNAC IW5 21 IW5 HNAD HNAD H 0 0 N N N -0.819 0.285 -11.807 -4.222 -1.295 -0.009 HNAD IW5 22 IW5 HAE HAE H 0 1 N N N 1.083 -1.388 -5.471 2.161 -1.398 0.005 HAE IW5 23 IW5 HAF HAF H 0 1 N N N -0.899 0.974 -5.465 2.013 1.660 0.001 HAF IW5 24 IW5 HAG HAG H 0 1 N N N -1.058 0.968 -0.989 6.936 -1.742 0.005 HAG IW5 25 IW5 HAH HAH H 0 1 N N N 2.223 -1.772 -0.899 6.161 2.466 -0.011 HAH IW5 26 IW5 HAI HAI H 0 1 N N N -1.116 0.855 -3.442 4.521 -2.194 0.004 HAI IW5 27 IW5 HAJ HAJ H 0 1 N N N 2.155 -1.887 -3.370 3.743 2.027 -0.006 HAJ IW5 28 IW5 HAK HAK H 0 1 N N N -0.571 2.151 -7.533 -0.347 2.456 0.002 HAK IW5 29 IW5 HAL HAL H 0 1 N N N 0.267 -2.002 -7.351 0.431 -1.765 0.007 HAL IW5 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 IW5 CAM NAA SING N N 1 IW5 NAA HNAA SING N N 2 IW5 NAA HNAB SING N N 3 IW5 NAB CAP SING N N 4 IW5 NAB HNAC SING N N 5 IW5 NAB HNAD SING N N 6 IW5 BRAC CAN SING N N 7 IW5 BRAD CAO SING N N 8 IW5 CAF CAE DOUB N N 9 IW5 CAE CAQ SING N E 10 IW5 CAE HAE SING N N 11 IW5 CAR CAF SING N N 12 IW5 CAF HAF SING N N 13 IW5 CAI CAG DOUB Y N 14 IW5 CAG CAM SING Y N 15 IW5 CAG HAG SING N N 16 IW5 CAJ CAH SING Y N 17 IW5 CAH CAM DOUB Y N 18 IW5 CAH HAH SING N N 19 IW5 CAQ CAI SING Y N 20 IW5 CAI HAI SING N N 21 IW5 CAQ CAJ DOUB Y N 22 IW5 CAJ HAJ SING N N 23 IW5 CAN CAK DOUB Y N 24 IW5 CAK CAR SING Y N 25 IW5 CAK HAK SING N N 26 IW5 CAO CAL SING Y N 27 IW5 CAL CAR DOUB Y N 28 IW5 CAL HAL SING N N 29 IW5 CAP CAN SING Y N 30 IW5 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 IW5 SMILES ACDLabs 11.02 "Brc1cc(cc(Br)c1N)\C=C\c2ccc(N)cc2" IW5 SMILES_CANONICAL CACTVS 3.352 "Nc1ccc(cc1)/C=C/c2cc(Br)c(N)c(Br)c2" IW5 SMILES CACTVS 3.352 "Nc1ccc(cc1)C=Cc2cc(Br)c(N)c(Br)c2" IW5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1/C=C/c2cc(c(c(c2)Br)N)Br)N" IW5 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C=Cc2cc(c(c(c2)Br)N)Br)N" IW5 InChI InChI 1.03 "InChI=1S/C14H12Br2N2/c15-12-7-10(8-13(16)14(12)18)2-1-9-3-5-11(17)6-4-9/h1-8H,17-18H2/b2-1+" IW5 InChIKey InChI 1.03 JADLJYGSTKXGCQ-OWOJBTEDSA-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 IW5 "SYSTEMATIC NAME" ACDLabs 11.02 "4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromoaniline" IW5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[(E)-2-(4-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 IW5 "Create component" 2009-08-12 RCSB IW5 "Modify aromatic_flag" 2011-06-04 RCSB IW5 "Modify descriptor" 2011-06-04 RCSB #