data_Z88 # _chem_comp.id Z88 _chem_comp.name "N-[(4-bromophenyl)sulfonyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 Br N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-24 _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 278.123 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z88 _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 3LBZ _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 Z88 CAA CAA C 0 1 N N N -12.943 -15.891 -2.408 -3.890 2.520 1.104 CAA Z88 1 Z88 OAB OAB O 0 1 N N N -11.792 -14.018 -3.314 -2.595 1.753 -0.715 OAB Z88 2 Z88 OAC OAC O 0 1 N N N -12.682 -13.196 1.064 -2.640 -2.220 0.527 OAC Z88 3 Z88 OAD OAD O 0 1 N N N -12.917 -15.474 0.642 -2.849 -0.809 -1.525 OAD Z88 4 Z88 BRAE BRAE BR 0 0 N N N -19.425 -12.936 0.393 3.834 0.279 0.064 BRAE Z88 5 Z88 CAF CAF C 0 1 Y N N -17.060 -14.688 0.779 1.203 0.447 -1.011 CAF Z88 6 Z88 CAG CAG C 0 1 Y N N -16.659 -12.469 -0.149 1.405 -0.914 0.950 CAG Z88 7 Z88 CAH CAH C 0 1 Y N N -15.685 -14.928 0.716 -0.150 0.168 -1.065 CAH Z88 8 Z88 CAI CAI C 0 1 Y N N -15.295 -12.697 -0.205 0.052 -1.188 0.899 CAI Z88 9 Z88 NAJ NAJ N 0 1 N N N -12.548 -13.804 -1.197 -3.222 0.171 0.709 NAJ Z88 10 Z88 CAK CAK C 0 1 N N N -12.383 -14.499 -2.345 -3.189 1.455 0.300 CAK Z88 11 Z88 CAL CAL C 0 1 Y N N -17.555 -13.436 0.338 1.982 -0.096 -0.005 CAL Z88 12 Z88 CAM CAM C 0 1 Y N N -14.806 -13.938 0.218 -0.725 -0.649 -0.110 CAM Z88 13 Z88 SAN SAN S 0 1 N N N -13.210 -14.156 0.158 -2.451 -0.999 -0.174 SAN Z88 14 Z88 HAA HAA H 0 1 N N N -12.731 -16.328 -3.395 -3.754 3.488 0.621 HAA Z88 15 Z88 HAAA HAAA H 0 0 N N N -12.478 -16.509 -1.626 -4.954 2.289 1.163 HAAA Z88 16 Z88 HAAB HAAB H 0 0 N N N -14.031 -15.856 -2.249 -3.469 2.553 2.109 HAAB Z88 17 Z88 HAF HAF H 0 1 N N N -17.733 -15.443 1.157 1.653 1.086 -1.757 HAF Z88 18 Z88 HAG HAG H 0 1 N N N -17.046 -11.520 -0.490 2.013 -1.339 1.735 HAG Z88 19 Z88 HAH HAH H 0 1 N N N -15.290 -15.876 1.050 -0.757 0.589 -1.852 HAH Z88 20 Z88 HAI HAI H 0 1 N N N -14.623 -11.934 -0.567 -0.399 -1.827 1.644 HAI Z88 21 Z88 HNAJ HNAJ H 0 0 N N N -12.167 -12.880 -1.229 -3.696 -0.068 1.520 HNAJ Z88 22 # 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 Z88 CAA CAK SING N N 1 Z88 CAA HAA SING N N 2 Z88 CAA HAAA SING N N 3 Z88 CAA HAAB SING N N 4 Z88 OAB CAK DOUB N N 5 Z88 SAN OAC DOUB N N 6 Z88 SAN OAD DOUB N N 7 Z88 CAL BRAE SING N N 8 Z88 CAL CAF DOUB Y N 9 Z88 CAH CAF SING Y N 10 Z88 CAF HAF SING N N 11 Z88 CAI CAG DOUB Y N 12 Z88 CAG CAL SING Y N 13 Z88 CAG HAG SING N N 14 Z88 CAM CAH DOUB Y N 15 Z88 CAH HAH SING N N 16 Z88 CAI CAM SING Y N 17 Z88 CAI HAI SING N N 18 Z88 CAK NAJ SING N N 19 Z88 NAJ SAN SING N N 20 Z88 NAJ HNAJ SING N N 21 Z88 SAN CAM SING N N 22 # 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 Z88 SMILES_CANONICAL CACTVS 3.352 "CC(=O)N[S](=O)(=O)c1ccc(Br)cc1" Z88 SMILES CACTVS 3.352 "CC(=O)N[S](=O)(=O)c1ccc(Br)cc1" Z88 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)NS(=O)(=O)c1ccc(cc1)Br" Z88 SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)NS(=O)(=O)c1ccc(cc1)Br" Z88 InChI InChI 1.03 "InChI=1S/C8H8BrNO3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)" Z88 InChIKey InChI 1.03 GUSSBUVTIMQOBB-UHFFFAOYSA-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 Z88 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-(4-bromophenyl)sulfonylethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z88 "Create component" 2010-01-24 RCSB Z88 "Modify aromatic_flag" 2011-06-04 RCSB Z88 "Modify descriptor" 2011-06-04 RCSB #