data_IW3 # _chem_comp.id IW3 _chem_comp.name "4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 Br2 N O" _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 369.051 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IW3 _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 3IMT _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 IW3 NAA NAA N 0 1 N N N -0.340 -0.257 -31.420 8.078 -0.641 0.004 NAA IW3 1 IW3 OAB OAB O 0 1 N N N 0.151 0.251 -19.794 -3.853 0.372 -0.016 OAB IW3 2 IW3 BRAC BRAC BR 0 0 N N N 0.249 2.849 -21.453 -3.283 -2.620 -0.001 BRAC IW3 3 IW3 BRAD BRAD BR 0 0 N N N -0.072 -2.746 -20.532 -2.255 2.966 -0.002 BRAD IW3 4 IW3 CAE CAE C 0 1 N N N 0.281 0.491 -26.034 2.530 0.380 -0.001 CAE IW3 5 IW3 CAF CAF C 0 1 N N N -0.088 -0.572 -25.234 1.659 -0.642 -0.002 CAF IW3 6 IW3 CAG CAG C 0 1 Y N N 0.681 0.916 -29.649 6.241 0.923 0.005 CAG IW3 7 IW3 CAH CAH C 0 1 Y N N -0.891 -0.866 -29.201 5.805 -1.449 -0.005 CAH IW3 8 IW3 CAI CAI C 0 1 Y N N 0.851 1.120 -28.283 4.888 1.176 0.002 CAI IW3 9 IW3 CAJ CAJ C 0 1 Y N N -0.722 -0.665 -27.839 4.450 -1.203 0.004 CAJ IW3 10 IW3 CAK CAK C 0 1 Y N N 0.070 0.887 -23.391 -0.698 -1.438 -0.005 CAK IW3 11 IW3 CAL CAL C 0 1 Y N N -0.061 -1.470 -23.008 -0.260 0.941 -0.006 CAL IW3 12 IW3 CAM CAM C 0 1 Y N N -0.227 -0.076 -30.142 6.705 -0.389 0.002 CAM IW3 13 IW3 CAN CAN C 0 1 Y N N 0.093 0.033 -21.136 -2.516 0.126 -0.014 CAN IW3 14 IW3 CAO CAO C 0 1 Y N N 0.126 1.085 -22.031 -2.053 -1.184 -0.007 CAO IW3 15 IW3 CAP CAP C 0 1 Y N N 0.000 -1.247 -21.647 -1.617 1.185 -0.008 CAP IW3 16 IW3 CAQ CAQ C 0 1 Y N N 0.149 0.319 -27.394 3.979 0.113 0.002 CAQ IW3 17 IW3 CAR CAR C 0 1 Y N N -0.020 -0.397 -23.872 0.210 -0.376 -0.004 CAR IW3 18 IW3 HNAA HNAA H 0 0 N N N -1.009 -0.979 -31.597 8.707 0.097 0.009 HNAA IW3 19 IW3 HNAB HNAB H 0 0 N N N -0.645 0.592 -31.851 8.403 -1.555 0.006 HNAB IW3 20 IW3 HOAB HOAB H 0 0 N N N 0.117 -0.581 -19.336 -4.240 0.448 0.866 HOAB IW3 21 IW3 HAE HAE H 0 1 N N N 0.655 1.413 -25.614 2.169 1.398 -0.003 HAE IW3 22 IW3 HAF HAF H 0 1 N N N -0.418 -1.507 -25.662 2.021 -1.660 -0.000 HAF IW3 23 IW3 HAG HAG H 0 1 N N N 1.243 1.516 -30.349 6.944 1.743 0.006 HAG IW3 24 IW3 HAH HAH H 0 1 N N N -1.551 -1.651 -29.541 6.169 -2.465 -0.002 HAH IW3 25 IW3 HAI HAI H 0 1 N N N 1.518 1.889 -27.921 4.528 2.195 0.001 HAI IW3 26 IW3 HAJ HAJ H 0 1 N N N -1.265 -1.271 -27.129 3.751 -2.027 0.012 HAJ IW3 27 IW3 HAK HAK H 0 1 N N N 0.096 1.727 -24.070 -0.339 -2.457 0.001 HAK IW3 28 IW3 HAL HAL H 0 1 N N N -0.140 -2.476 -23.392 0.438 1.764 -0.001 HAL IW3 29 # 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 IW3 NAA CAM SING N N 1 IW3 NAA HNAA SING N N 2 IW3 NAA HNAB SING N N 3 IW3 CAN OAB SING N N 4 IW3 OAB HOAB SING N E 5 IW3 CAO BRAC SING N N 6 IW3 CAP BRAD SING N N 7 IW3 CAQ CAE SING N N 8 IW3 CAE CAF DOUB N N 9 IW3 CAE HAE SING N N 10 IW3 CAF CAR SING N N 11 IW3 CAF HAF SING N N 12 IW3 CAM CAG DOUB Y N 13 IW3 CAG CAI SING Y N 14 IW3 CAG HAG SING N N 15 IW3 CAM CAH SING Y N 16 IW3 CAH CAJ DOUB Y N 17 IW3 CAH HAH SING N N 18 IW3 CAI CAQ DOUB Y N 19 IW3 CAI HAI SING N N 20 IW3 CAJ CAQ SING Y N 21 IW3 CAJ HAJ SING N N 22 IW3 CAR CAK DOUB Y N 23 IW3 CAK CAO SING Y N 24 IW3 CAK HAK SING N N 25 IW3 CAR CAL SING Y N 26 IW3 CAL CAP DOUB Y N 27 IW3 CAL HAL SING N N 28 IW3 CAO CAN DOUB Y N 29 IW3 CAP CAN SING Y N 30 # 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 IW3 SMILES ACDLabs 11.02 "Brc1cc(cc(Br)c1O)\C=C\c2ccc(N)cc2" IW3 SMILES_CANONICAL CACTVS 3.352 "Nc1ccc(cc1)\C=C\c2cc(Br)c(O)c(Br)c2" IW3 SMILES CACTVS 3.352 "Nc1ccc(cc1)C=Cc2cc(Br)c(O)c(Br)c2" IW3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1/C=C/c2cc(c(c(c2)Br)O)Br)N" IW3 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C=Cc2cc(c(c(c2)Br)O)Br)N" IW3 InChI InChI 1.03 "InChI=1S/C14H11Br2NO/c15-12-7-10(8-13(16)14(12)18)2-1-9-3-5-11(17)6-4-9/h1-8,18H,17H2/b2-1+" IW3 InChIKey InChI 1.03 AZVOHBNUGLEXNG-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 IW3 "SYSTEMATIC NAME" ACDLabs 11.02 "4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol" IW3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromo-phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IW3 "Create component" 2009-08-12 RCSB IW3 "Modify aromatic_flag" 2011-06-04 RCSB IW3 "Modify descriptor" 2011-06-04 RCSB #