data_GWD # _chem_comp.id GWD _chem_comp.name "(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1,3-dihydro-2H-indol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H8 Br2 I N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-04 _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 520.942 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GWD _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 3ETG _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 GWD CAH CAH C 0 1 Y N N 41.459 70.940 129.854 2.256 1.817 0.354 CAH GWD 1 GWD CAO CAO C 0 1 Y N N 42.065 71.180 131.082 2.971 0.640 0.322 CAO GWD 2 GWD BRAC BRAC BR 0 0 N N N 43.017 69.796 131.953 4.550 0.467 1.347 BRAC GWD 3 GWD CAM CAM C 0 1 Y N N 42.070 72.468 131.603 2.532 -0.422 -0.463 CAM GWD 4 GWD OAB OAB O 0 1 N N N 42.637 72.692 132.822 3.240 -1.579 -0.490 OAB GWD 5 GWD CAP CAP C 0 1 Y N N 41.491 73.508 130.894 1.370 -0.302 -1.218 CAP GWD 6 GWD BRAD BRAD BR 0 0 N N N 41.561 75.274 131.568 0.782 -1.751 -2.281 BRAD GWD 7 GWD CAI CAI C 0 1 Y N N 40.890 73.266 129.657 0.648 0.870 -1.194 CAI GWD 8 GWD CAQ CAQ C 0 1 Y N N 40.875 71.974 129.134 1.082 1.941 -0.401 CAQ GWD 9 GWD CAF CAF C 0 1 N N N 40.341 71.647 127.898 0.317 3.191 -0.371 CAF GWD 10 GWD CAS CAS C 0 1 N N N 39.703 72.436 126.941 -1.043 3.157 -0.264 CAS GWD 11 GWD CAU CAU C 0 1 Y N N 39.481 73.810 126.840 -1.893 1.984 0.040 CAU GWD 12 GWD CAK CAK C 0 1 Y N N 39.706 74.908 127.664 -1.615 0.645 0.295 CAK GWD 13 GWD CAN CAN C 0 1 Y N N 39.334 76.185 127.255 -2.649 -0.233 0.552 CAN GWD 14 GWD IAE IAE I 0 1 N N N 39.517 77.813 128.569 -2.237 -2.251 0.937 IAE GWD 15 GWD CAG CAG C 0 1 Y N N 38.756 76.375 126.003 -3.958 0.219 0.556 CAG GWD 16 GWD CAJ CAJ C 0 1 Y N N 38.526 75.282 125.179 -4.245 1.546 0.304 CAJ GWD 17 GWD CAT CAT C 0 1 Y N N 38.882 73.996 125.593 -3.216 2.444 0.043 CAT GWD 18 GWD NAL NAL N 0 1 N N N 38.753 72.829 124.971 -3.227 3.806 -0.236 NAL GWD 19 GWD CAR CAR C 0 1 N N N 39.242 71.875 125.759 -1.983 4.280 -0.418 CAR GWD 20 GWD OAA OAA O 0 1 N N N 39.337 70.683 125.476 -1.686 5.432 -0.675 OAA GWD 21 GWD HAH HAH H 0 1 N N N 41.442 69.937 129.455 2.598 2.641 0.964 HAH GWD 22 GWD HOAB HOAB H 0 0 N N N 43.581 72.744 132.728 2.972 -2.221 0.181 HOAB GWD 23 GWD HAI HAI H 0 1 N N N 40.438 74.078 129.107 -0.254 0.962 -1.781 HAI GWD 24 GWD HAF HAF H 0 1 N N N 40.435 70.605 127.630 0.830 4.140 -0.434 HAF GWD 25 GWD HAK HAK H 0 1 N N N 40.173 74.768 128.628 -0.593 0.294 0.292 HAK GWD 26 GWD HAG HAG H 0 1 N N N 38.488 77.368 125.674 -4.763 -0.472 0.759 HAG GWD 27 GWD HAJ HAJ H 0 1 N N N 38.069 75.427 124.211 -5.270 1.886 0.310 HAJ GWD 28 GWD HNAL HNAL H 0 0 N N N 38.356 72.691 124.064 -4.031 4.347 -0.288 HNAL GWD 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 GWD CAQ CAH DOUB Y N 1 GWD CAH CAO SING Y N 2 GWD CAH HAH SING N N 3 GWD CAO CAM DOUB Y N 4 GWD CAO BRAC SING N N 5 GWD CAP CAM SING Y N 6 GWD CAM OAB SING N N 7 GWD OAB HOAB SING N N 8 GWD CAI CAP DOUB Y N 9 GWD CAP BRAD SING N N 10 GWD CAQ CAI SING Y N 11 GWD CAI HAI SING N N 12 GWD CAF CAQ SING N N 13 GWD CAS CAF DOUB N N 14 GWD CAF HAF SING N E 15 GWD CAR CAS SING N N 16 GWD CAU CAS SING N N 17 GWD CAT CAU DOUB Y N 18 GWD CAU CAK SING Y N 19 GWD CAN CAK DOUB Y N 20 GWD CAK HAK SING N N 21 GWD CAG CAN SING Y N 22 GWD CAN IAE SING N N 23 GWD CAJ CAG DOUB Y N 24 GWD CAG HAG SING N N 25 GWD CAJ CAT SING Y N 26 GWD CAJ HAJ SING N N 27 GWD NAL CAT SING N N 28 GWD NAL CAR SING N N 29 GWD NAL HNAL SING N N 30 GWD OAA CAR DOUB N 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 GWD SMILES ACDLabs 10.04 "Brc1cc(cc(Br)c1O)\C=C3/c2cc(I)ccc2NC3=O" GWD SMILES_CANONICAL CACTVS 3.341 "Oc1c(Br)cc(cc1Br)\C=C/2C(=O)Nc3ccc(I)cc/23" GWD SMILES CACTVS 3.341 "Oc1c(Br)cc(cc1Br)C=C2C(=O)Nc3ccc(I)cc23" GWD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1I)/C(=C\c3cc(c(c(c3)Br)O)Br)/C(=O)N2" GWD SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1I)C(=Cc3cc(c(c(c3)Br)O)Br)C(=O)N2" GWD InChI InChI 1.03 "InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21)/b10-3+" GWD InChIKey InChI 1.03 LMXYVLFTZRPNRV-XCVCLJGOSA-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 GWD "SYSTEMATIC NAME" ACDLabs 10.04 "(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1,3-dihydro-2H-indol-2-one" GWD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3E)-3-[(3,5-dibromo-4-hydroxy-phenyl)methylidene]-5-iodo-1H-indol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GWD "Create component" 2008-11-04 RCSB GWD "Modify aromatic_flag" 2011-06-04 RCSB GWD "Modify descriptor" 2011-06-04 RCSB #