data_IW1 # _chem_comp.id IW1 _chem_comp.name "2,6-dibromo-4-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H8 Br2 Cl2 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 422.927 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IW1 _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 3IMR _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 IW1 OAA OAA O 0 1 N N N 0.560 -0.320 -1.711 -4.167 0.502 0.036 OAA IW1 1 IW1 CLAB CLAB CL 0 0 N N N -0.170 2.775 -8.917 3.911 2.055 -1.618 CLAB IW1 2 IW1 CLAC CLAC CL 0 0 N N N 0.399 -2.588 -9.747 3.074 -2.171 1.693 CLAC IW1 3 IW1 BRAD BRAD BR 0 0 N N N -1.930 1.593 -2.183 -3.722 -2.444 -0.599 BRAD IW1 4 IW1 BRAE BRAE BR 0 0 N N N 2.528 -1.906 -3.924 -2.464 2.958 0.622 BRAE IW1 5 IW1 CAF CAF C 0 1 N N N -0.624 0.395 -7.086 1.298 -0.729 -0.146 CAF IW1 6 IW1 CAG CAG C 0 1 N N N 0.308 -0.033 -8.034 2.210 0.230 0.081 CAG IW1 7 IW1 CAH CAH C 0 1 Y N N -0.317 0.474 -12.145 6.349 -0.701 -0.060 CAH IW1 8 IW1 CAI CAI C 0 1 Y N N -0.338 1.568 -11.280 5.863 0.384 -0.769 CAI IW1 9 IW1 CAJ CAJ C 0 1 Y N N -0.087 -0.797 -11.639 5.493 -1.483 0.694 CAJ IW1 10 IW1 CAK CAK C 0 1 Y N N -1.091 0.838 -4.756 -1.090 -1.402 -0.334 CAK IW1 11 IW1 CAL CAL C 0 1 Y N N 0.710 -0.565 -5.379 -0.555 0.899 0.186 CAL IW1 12 IW1 CAM CAM C 0 1 Y N N 0.275 -0.151 -3.032 -2.842 0.204 -0.010 CAM IW1 13 IW1 CAN CAN C 0 1 Y N N -0.121 1.388 -9.932 4.518 0.693 -0.728 CAN IW1 14 IW1 CAO CAO C 0 1 Y N N 0.120 -0.983 -10.285 4.146 -1.187 0.746 CAO IW1 15 IW1 CAP CAP C 0 1 Y N N -0.796 0.671 -3.409 -2.434 -1.095 -0.286 CAP IW1 16 IW1 CAQ CAQ C 0 1 Y N N 1.021 -0.761 -4.058 -1.900 1.196 0.231 CAQ IW1 17 IW1 CAR CAR C 0 1 Y N N -0.346 0.226 -5.742 -0.139 -0.405 -0.097 CAR IW1 18 IW1 CAS CAS C 0 1 Y N N 0.096 0.113 -9.402 3.647 -0.093 0.032 CAS IW1 19 IW1 HOAA HOAA H 0 0 N N N -0.059 0.174 -1.187 -4.563 0.400 0.912 HOAA IW1 20 IW1 HAF HAF H 0 1 N N N -1.551 0.853 -7.399 1.617 -1.737 -0.366 HAF IW1 21 IW1 HAG HAG H 0 1 N N N 1.224 -0.493 -7.694 1.890 1.238 0.300 HAG IW1 22 IW1 HAH HAH H 0 1 N N N -0.479 0.616 -13.203 7.401 -0.941 -0.100 HAH IW1 23 IW1 HAI HAI H 0 1 N N N -0.525 2.558 -11.668 6.538 0.990 -1.355 HAI IW1 24 IW1 HAJ HAJ H 0 1 N N N -0.070 -1.646 -12.307 5.880 -2.328 1.245 HAJ IW1 25 IW1 HAK HAK H 0 1 N N N -1.925 1.463 -5.038 -0.773 -2.412 -0.549 HAK IW1 26 IW1 HAL HAL H 0 1 N N N 1.306 -1.041 -6.143 0.177 1.671 0.374 HAL IW1 27 # 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 IW1 CAM OAA SING N N 1 IW1 OAA HOAA SING N N 2 IW1 CAN CLAB SING N N 3 IW1 CAO CLAC SING N E 4 IW1 CAP BRAD SING N N 5 IW1 CAQ BRAE SING N N 6 IW1 CAG CAF DOUB N N 7 IW1 CAF CAR SING N N 8 IW1 CAF HAF SING N N 9 IW1 CAS CAG SING N N 10 IW1 CAG HAG SING N N 11 IW1 CAH CAJ DOUB Y N 12 IW1 CAH CAI SING Y N 13 IW1 CAH HAH SING N N 14 IW1 CAI CAN DOUB Y N 15 IW1 CAI HAI SING N N 16 IW1 CAJ CAO SING Y N 17 IW1 CAJ HAJ SING N N 18 IW1 CAR CAK DOUB Y N 19 IW1 CAK CAP SING Y N 20 IW1 CAK HAK SING N N 21 IW1 CAR CAL SING Y N 22 IW1 CAL CAQ DOUB Y N 23 IW1 CAL HAL SING N N 24 IW1 CAQ CAM SING Y N 25 IW1 CAP CAM DOUB Y N 26 IW1 CAN CAS SING Y N 27 IW1 CAO CAS DOUB Y N 28 # 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 IW1 SMILES ACDLabs 11.02 "Brc1cc(cc(Br)c1O)\C=C\c2c(Cl)cccc2Cl" IW1 SMILES_CANONICAL CACTVS 3.352 "Oc1c(Br)cc(/C=C/c2c(Cl)cccc2Cl)cc1Br" IW1 SMILES CACTVS 3.352 "Oc1c(Br)cc(C=Cc2c(Cl)cccc2Cl)cc1Br" IW1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(c(c1)Cl)/C=C/c2cc(c(c(c2)Br)O)Br)Cl" IW1 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c(c(c1)Cl)C=Cc2cc(c(c(c2)Br)O)Br)Cl" IW1 InChI InChI 1.03 "InChI=1S/C14H8Br2Cl2O/c15-10-6-8(7-11(16)14(10)19)4-5-9-12(17)2-1-3-13(9)18/h1-7,19H/b5-4+" IW1 InChIKey InChI 1.03 RLPYELPZSFVXBH-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 IW1 "SYSTEMATIC NAME" ACDLabs 11.02 "2,6-dibromo-4-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenol" IW1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2,6-dibromo-4-[(E)-2-(2,6-dichlorophenyl)ethenyl]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 IW1 "Create component" 2009-08-12 RCSB IW1 "Modify aromatic_flag" 2011-06-04 RCSB IW1 "Modify descriptor" 2011-06-04 RCSB #