data_XZ2 # _chem_comp.id XZ2 _chem_comp.name "2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl-1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 Cl F N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-08 _chem_comp.pdbx_modified_date 2012-10-26 _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 414.836 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XZ2 _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 4BE2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 XZ2 CL CL CL 0 0 N N N -40.112 37.883 -19.213 -4.786 -2.188 0.303 CL XZ2 1 XZ2 CAA CAA C 0 1 N N N -36.040 28.044 -22.974 2.002 -3.178 1.855 CAA XZ2 2 XZ2 CAB CAB C 0 1 N N N -35.961 30.409 -23.962 0.484 -3.159 -0.178 CAB XZ2 3 XZ2 OAC OAC O 0 1 N N N -35.861 34.390 -18.983 -0.147 3.345 -0.652 OAC XZ2 4 XZ2 OAD OAD O 0 1 N N N -38.817 30.607 -23.065 2.591 -2.195 -1.783 OAD XZ2 5 XZ2 OAE OAE O 0 1 N N N -38.625 28.390 -22.258 4.181 -2.460 0.127 OAE XZ2 6 XZ2 OAF OAF O 0 1 N N N -36.354 29.370 -17.432 4.691 2.309 1.602 OAF XZ2 7 XZ2 OAG OAG O 0 1 N N N -35.893 32.109 -17.304 2.465 3.715 0.802 OAG XZ2 8 XZ2 FAH FAH F 0 1 N N N -41.148 38.206 -21.904 -5.767 0.214 1.704 FAH XZ2 9 XZ2 CAJ CAJ C 0 1 Y N N -39.411 37.040 -23.029 -4.336 1.770 0.632 CAJ XZ2 10 XZ2 CAK CAK C 0 1 Y N N -38.234 36.306 -22.968 -3.331 2.033 -0.279 CAK XZ2 11 XZ2 CAL CAL C 0 1 Y N N -37.027 29.577 -19.729 3.801 0.327 0.640 CAL XZ2 12 XZ2 CAM CAM C 0 1 Y N N -38.189 36.575 -20.565 -3.220 -0.295 -0.833 CAM XZ2 13 XZ2 CAN CAN C 0 1 N N N -36.373 35.318 -21.686 -1.678 1.290 -2.005 CAN XZ2 14 XZ2 CAO CAO C 0 1 N N N -37.081 32.824 -21.859 0.438 -0.021 -1.227 CAO XZ2 15 XZ2 CAP CAP C 0 1 N N N -36.325 33.652 -19.846 0.268 2.205 -0.732 CAP XZ2 16 XZ2 CAQ CAQ C 0 1 Y N N -36.580 30.148 -18.532 3.694 1.678 0.925 CAQ XZ2 17 XZ2 CAR CAR C 0 1 Y N N -39.985 37.516 -21.861 -4.785 0.472 0.813 CAR XZ2 18 XZ2 CAS CAS C 0 1 Y N N -36.334 31.522 -18.465 2.570 2.391 0.521 CAS XZ2 19 XZ2 CAT CAT C 0 1 Y N N -37.646 36.073 -21.738 -2.773 1.001 -1.011 CAT XZ2 20 XZ2 CAU CAU C 0 1 Y N N -39.361 37.288 -20.639 -4.225 -0.561 0.079 CAU XZ2 21 XZ2 CAV CAV C 0 1 Y N N -36.965 31.726 -20.798 1.679 0.373 -0.464 CAV XZ2 22 XZ2 CAW CAW C 0 1 Y N N -37.236 30.363 -20.874 2.791 -0.322 -0.055 CAW XZ2 23 XZ2 CAX CAX C 0 1 Y N N -36.522 32.302 -19.613 1.548 1.735 -0.175 CAX XZ2 24 XZ2 NAY NAY N 0 1 N N N -36.620 29.351 -23.223 1.762 -2.823 0.455 NAY XZ2 25 XZ2 NAZ NAZ N 0 1 N N N -36.573 33.985 -21.120 -0.377 1.194 -1.340 NAZ XZ2 26 XZ2 SBA SBA S 0 1 N N N -37.846 29.654 -22.446 2.935 -2.041 -0.414 SBA XZ2 27 XZ2 HAA HAA H 0 1 N N N -36.746 27.434 -22.392 2.446 -4.173 1.907 HAA XZ2 28 XZ2 HAAA HAAA H 0 0 N N N -35.830 27.548 -23.933 2.681 -2.453 2.303 HAAA XZ2 29 XZ2 HAAB HAAB H 0 0 N N N -35.104 28.160 -22.408 1.057 -3.174 2.398 HAAB XZ2 30 XZ2 HAB HAB H 0 1 N N N -36.617 31.291 -24.004 -0.245 -2.378 0.039 HAB XZ2 31 XZ2 HABA HABA H 0 0 N N N -35.020 30.676 -23.459 0.622 -3.237 -1.257 HABA XZ2 32 XZ2 HABB HABB H 0 0 N N N -35.746 30.063 -24.984 0.124 -4.110 0.213 HABB XZ2 33 XZ2 HOAF HOAF H 0 0 N N N -36.057 29.916 -16.713 5.377 2.684 1.033 HOAF XZ2 34 XZ2 HOAG HOAG H 0 0 N N N -35.736 33.034 -17.456 2.832 4.292 0.118 HOAG XZ2 35 XZ2 HAJ HAJ H 0 1 N N N -39.877 37.239 -23.983 -4.769 2.576 1.207 HAJ XZ2 36 XZ2 HAK HAK H 0 1 N N N -37.783 35.921 -23.871 -2.981 3.045 -0.420 HAK XZ2 37 XZ2 HAL HAL H 0 1 N N N -37.214 28.514 -19.773 4.675 -0.222 0.955 HAL XZ2 38 XZ2 HAM HAM H 0 1 N N N -37.702 36.409 -19.615 -2.783 -1.100 -1.406 HAM XZ2 39 XZ2 HAN HAN H 0 1 N N N -35.973 35.219 -22.706 -1.725 0.565 -2.818 HAN XZ2 40 XZ2 HANA HANA H 0 0 N N N -35.654 35.869 -21.062 -1.808 2.295 -2.407 HANA XZ2 41 XZ2 HAO HAO H 0 1 N N N -38.124 32.972 -22.175 0.707 -0.385 -2.218 HAO XZ2 42 XZ2 HAOA HAOA H 0 0 N N N -36.459 32.602 -22.739 -0.109 -0.790 -0.681 HAOA XZ2 43 # 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 XZ2 CAU CL SING N N 1 XZ2 NAY CAA SING N N 2 XZ2 CAA HAA SING N N 3 XZ2 CAA HAAA SING N N 4 XZ2 CAA HAAB SING N N 5 XZ2 CAB NAY SING N N 6 XZ2 CAB HAB SING N N 7 XZ2 CAB HABA SING N N 8 XZ2 CAB HABB SING N N 9 XZ2 CAP OAC DOUB N N 10 XZ2 OAD SBA DOUB N N 11 XZ2 SBA OAE DOUB N N 12 XZ2 CAQ OAF SING N N 13 XZ2 OAF HOAF SING N N 14 XZ2 CAS OAG SING N N 15 XZ2 OAG HOAG SING N N 16 XZ2 FAH CAR SING N N 17 XZ2 CAJ CAK DOUB Y N 18 XZ2 CAJ CAR SING Y N 19 XZ2 CAJ HAJ SING N N 20 XZ2 CAK CAT SING Y N 21 XZ2 CAK HAK SING N N 22 XZ2 CAW CAL DOUB Y N 23 XZ2 CAL CAQ SING Y N 24 XZ2 CAL HAL SING N N 25 XZ2 CAT CAM DOUB Y N 26 XZ2 CAU CAM SING Y N 27 XZ2 CAM HAM SING N N 28 XZ2 CAT CAN SING N N 29 XZ2 CAN NAZ SING N N 30 XZ2 CAN HAN SING N N 31 XZ2 CAN HANA SING N N 32 XZ2 CAO NAZ SING N N 33 XZ2 CAO CAV SING N N 34 XZ2 CAO HAO SING N N 35 XZ2 CAO HAOA SING N N 36 XZ2 NAZ CAP SING N N 37 XZ2 CAP CAX SING N N 38 XZ2 CAQ CAS DOUB Y N 39 XZ2 CAR CAU DOUB Y N 40 XZ2 CAX CAS SING Y N 41 XZ2 CAW CAV SING Y N 42 XZ2 CAV CAX DOUB Y N 43 XZ2 SBA CAW SING N N 44 XZ2 NAY SBA SING N N 45 # 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 XZ2 SMILES ACDLabs 12.01 "O=S(=O)(c2cc(O)c(O)c1C(=O)N(Cc12)Cc3ccc(F)c(Cl)c3)N(C)C" XZ2 InChI InChI 1.03 "InChI=1S/C17H16ClFN2O5S/c1-20(2)27(25,26)14-6-13(22)16(23)15-10(14)8-21(17(15)24)7-9-3-4-12(19)11(18)5-9/h3-6,22-23H,7-8H2,1-2H3" XZ2 InChIKey InChI 1.03 AUHJAAAKTCEGOJ-UHFFFAOYSA-N XZ2 SMILES_CANONICAL CACTVS 3.370 "CN(C)[S](=O)(=O)c1cc(O)c(O)c2C(=O)N(Cc3ccc(F)c(Cl)c3)Cc12" XZ2 SMILES CACTVS 3.370 "CN(C)[S](=O)(=O)c1cc(O)c(O)c2C(=O)N(Cc3ccc(F)c(Cl)c3)Cc12" XZ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)S(=O)(=O)c1cc(c(c2c1CN(C2=O)Cc3ccc(c(c3)Cl)F)O)O" XZ2 SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)S(=O)(=O)c1cc(c(c2c1CN(C2=O)Cc3ccc(c(c3)Cl)F)O)O" # 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 XZ2 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl-1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide" XZ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-N,N-dimethyl-6,7-bis(oxidanyl)-1-oxidanylidene-3H-isoindole-4-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XZ2 "Create component" 2012-10-08 EBI XZ2 "Initial release" 2012-10-26 RCSB #