data_IW6 # _chem_comp.id IW6 _chem_comp.name "2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]aniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 Br2 N O2" _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 413.104 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IW6 _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 3IMW _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 IW6 CAA CAA C 0 1 N N N 2.207 2.974 -29.581 -4.955 2.615 2.119 CAA IW6 1 IW6 CAB CAB C 0 1 N N N -2.040 -2.682 -29.111 -3.896 -3.053 -2.142 CAB IW6 2 IW6 NAC NAC N 0 1 N N N -0.029 0.107 -20.665 4.229 0.490 -0.069 NAC IW6 3 IW6 BRAD BRAD BR 0 0 N N N 0.032 2.814 -22.111 3.721 -2.442 0.653 BRAD IW6 4 IW6 BRAE BRAE BR 0 0 N N N -0.124 -2.834 -21.564 2.507 2.947 -0.678 BRAE IW6 5 IW6 CAF CAF C 0 1 N N N -0.092 -0.584 -26.224 -1.283 -0.698 0.150 CAF IW6 6 IW6 CAG CAG C 0 1 N N N 0.101 0.432 -27.145 -2.188 0.264 -0.097 CAG IW6 7 IW6 CAH CAH C 0 1 Y N N 0.250 0.129 -31.388 -6.339 -0.632 0.062 CAH IW6 8 IW6 CAI CAI C 0 1 Y N N 0.890 1.146 -30.692 -5.845 0.462 0.749 CAI IW6 9 IW6 CAJ CAJ C 0 1 Y N N -0.473 -0.807 -30.625 -5.490 -1.436 -0.677 CAJ IW6 10 IW6 CAK CAK C 0 1 Y N N -0.037 0.889 -24.250 1.099 -1.387 0.351 CAK IW6 11 IW6 CAL CAL C 0 1 Y N N -0.100 -1.477 -23.992 0.582 0.907 -0.215 CAL IW6 12 IW6 OAM OAM O 0 1 N N N 1.425 2.159 -28.672 -4.012 1.837 1.380 OAM IW6 13 IW6 OAN OAN O 0 1 N N N -1.278 -1.692 -28.431 -3.305 -1.944 -1.462 OAN IW6 14 IW6 CAO CAO C 0 1 Y N N -0.068 -0.357 -24.833 0.156 -0.388 0.094 CAO IW6 15 IW6 CAP CAP C 0 1 Y N N -0.043 -0.040 -22.016 2.865 0.195 -0.016 CAP IW6 16 IW6 CAQ CAQ C 0 1 Y N N -0.010 1.066 -22.871 2.444 -1.093 0.298 CAQ IW6 17 IW6 CAR CAR C 0 1 Y N N -0.089 -1.297 -22.619 1.929 1.194 -0.266 CAR IW6 18 IW6 CAS CAS C 0 1 Y N N 0.075 0.264 -28.548 -3.626 -0.047 -0.042 CAS IW6 19 IW6 CAT CAT C 0 1 Y N N 0.788 1.185 -29.298 -4.494 0.762 0.704 CAT IW6 20 IW6 CAU CAU C 0 1 Y N N -0.566 -0.778 -29.193 -4.136 -1.153 -0.735 CAU IW6 21 IW6 HAA HAA H 0 1 N N N 2.717 3.768 -29.016 -4.440 3.441 2.611 HAA IW6 22 IW6 HAAA HAAA H 0 0 N N N 2.955 2.345 -30.086 -5.710 3.012 1.441 HAAA IW6 23 IW6 HAAB HAAB H 0 0 N N N 1.542 3.427 -30.331 -5.435 1.988 2.870 HAAB IW6 24 IW6 HAB HAB H 0 1 N N N -2.544 -3.327 -28.376 -4.645 -2.691 -2.846 HAB IW6 25 IW6 HABA HABA H 0 0 N N N -2.793 -2.193 -29.746 -3.124 -3.601 -2.683 HABA IW6 26 IW6 HABB HABB H 0 0 N N N -1.373 -3.292 -29.737 -4.369 -3.714 -1.416 HABB IW6 27 IW6 HNAC HNAC H 0 0 N N N -0.058 -0.793 -20.231 4.882 -0.204 0.114 HNAC IW6 28 IW6 HNAA HNAA H 0 0 N N N 0.806 0.583 -20.390 4.523 1.388 -0.287 HNAA IW6 29 IW6 HAF HAF H 0 1 N N N -0.267 -1.587 -26.585 -1.611 -1.699 0.389 HAF IW6 30 IW6 HAG HAG H 0 1 N N N 0.285 1.425 -26.763 -1.860 1.265 -0.336 HAG IW6 31 IW6 HAH HAH H 0 1 N N N 0.304 0.060 -32.464 -7.393 -0.862 0.105 HAH IW6 32 IW6 HAI HAI H 0 1 N N N 1.459 1.897 -31.220 -6.516 1.085 1.323 HAI IW6 33 IW6 HAJ HAJ H 0 1 N N N -0.990 -1.597 -31.150 -5.885 -2.288 -1.210 HAJ IW6 34 IW6 HAK HAK H 0 1 N N N -0.034 1.761 -24.887 0.773 -2.388 0.595 HAK IW6 35 IW6 HAL HAL H 0 1 N N N -0.133 -2.472 -24.411 -0.144 1.683 -0.410 HAL IW6 36 # 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 IW6 CAA OAM SING N N 1 IW6 CAA HAA SING N N 2 IW6 CAA HAAA SING N N 3 IW6 CAA HAAB SING N N 4 IW6 CAB OAN SING N N 5 IW6 CAB HAB SING N N 6 IW6 CAB HABA SING N N 7 IW6 CAB HABB SING N N 8 IW6 CAP NAC SING N N 9 IW6 NAC HNAC SING N N 10 IW6 NAC HNAA SING N N 11 IW6 CAQ BRAD SING N N 12 IW6 CAR BRAE SING N E 13 IW6 CAG CAF DOUB N N 14 IW6 CAF CAO SING N N 15 IW6 CAF HAF SING N N 16 IW6 CAS CAG SING N N 17 IW6 CAG HAG SING N N 18 IW6 CAH CAI DOUB Y N 19 IW6 CAH CAJ SING Y N 20 IW6 CAH HAH SING N N 21 IW6 CAI CAT SING Y N 22 IW6 CAI HAI SING N N 23 IW6 CAJ CAU DOUB Y N 24 IW6 CAJ HAJ SING N N 25 IW6 CAO CAK DOUB Y N 26 IW6 CAK CAQ SING Y N 27 IW6 CAK HAK SING N N 28 IW6 CAO CAL SING Y N 29 IW6 CAL CAR DOUB Y N 30 IW6 CAL HAL SING N N 31 IW6 CAT OAM SING N N 32 IW6 CAU OAN SING N N 33 IW6 CAQ CAP DOUB Y N 34 IW6 CAR CAP SING Y N 35 IW6 CAT CAS DOUB Y N 36 IW6 CAU CAS SING Y N 37 # 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 IW6 SMILES ACDLabs 11.02 "Brc1cc(cc(Br)c1N)\C=C\c2c(OC)cccc2OC" IW6 SMILES_CANONICAL CACTVS 3.352 "COc1cccc(OC)c1\C=C\c2cc(Br)c(N)c(Br)c2" IW6 SMILES CACTVS 3.352 "COc1cccc(OC)c1C=Cc2cc(Br)c(N)c(Br)c2" IW6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1cccc(c1/C=C/c2cc(c(c(c2)Br)N)Br)OC" IW6 SMILES "OpenEye OEToolkits" 1.7.0 "COc1cccc(c1C=Cc2cc(c(c(c2)Br)N)Br)OC" IW6 InChI InChI 1.03 "InChI=1S/C16H15Br2NO2/c1-20-14-4-3-5-15(21-2)11(14)7-6-10-8-12(17)16(19)13(18)9-10/h3-9H,19H2,1-2H3/b7-6+" IW6 InChIKey InChI 1.03 HGWBUXCGPMRHAS-VOTSOKGWSA-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 IW6 "SYSTEMATIC NAME" ACDLabs 11.02 "2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]aniline" IW6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]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 IW6 "Create component" 2009-08-12 RCSB IW6 "Modify aromatic_flag" 2011-06-04 RCSB IW6 "Modify descriptor" 2011-06-04 RCSB #