data_MAJ # _chem_comp.id MAJ _chem_comp.name indane-5-sulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-09-04 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 197.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MAJ _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 2QOA _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 MAJ C1 C1 C 0 1 Y N N 12.395 -2.405 12.659 -0.324 0.843 0.008 C1 MAJ 1 MAJ C2 C2 C 0 1 Y N N 11.665 -1.222 12.772 0.588 -0.194 -0.042 C2 MAJ 2 MAJ C3 C3 C 0 1 Y N N 11.724 -0.213 11.763 0.144 -1.503 -0.035 C3 MAJ 3 MAJ C4 C4 C 0 1 Y N N 12.547 -0.424 10.629 -1.209 -1.772 0.024 C4 MAJ 4 MAJ C5 C5 C 0 1 Y N N 13.219 -2.608 11.517 -1.681 0.576 0.073 C5 MAJ 5 MAJ C6 C6 C 0 1 Y N N 13.271 -1.602 10.520 -2.124 -0.734 0.074 C6 MAJ 6 MAJ C7 C7 C 0 1 N N N 14.190 -2.072 9.463 -3.636 -0.761 0.141 C7 MAJ 7 MAJ C8 C8 C 0 1 N N N 14.464 -3.471 9.721 -4.085 0.658 -0.266 C8 MAJ 8 MAJ C9 C9 C 0 1 N N N 14.085 -3.738 11.135 -2.864 1.517 0.136 C9 MAJ 9 MAJ S1 S1 S 0 1 N N N 10.635 -0.975 14.213 2.314 0.153 -0.117 S1 MAJ 10 MAJ O1 O1 O 0 1 N N N 9.957 -2.212 14.433 2.927 -0.989 -0.701 O1 MAJ 11 MAJ O2 O2 O 0 1 N N N 9.874 0.213 13.987 2.438 1.462 -0.656 O2 MAJ 12 MAJ N1 N1 N 0 1 N N N 11.563 -0.711 15.452 2.866 0.234 1.442 N1 MAJ 13 MAJ H1 H1 H 0 1 N N N 12.335 -3.159 13.430 0.024 1.866 0.002 H1 MAJ 14 MAJ H3 H3 H 0 1 N N N 11.150 0.697 11.863 0.856 -2.314 -0.075 H3 MAJ 15 MAJ H4 H4 H 0 1 N N N 12.610 0.327 9.855 -1.555 -2.795 0.030 H4 MAJ 16 MAJ H71 1H7 H 0 1 N N N 15.124 -1.491 9.486 -4.029 -1.498 -0.560 H71 MAJ 17 MAJ H72 2H7 H 0 1 N N N 13.738 -1.942 8.469 -3.970 -0.987 1.154 H72 MAJ 18 MAJ H81 1H8 H 0 1 N N N 13.875 -4.106 9.042 -4.267 0.714 -1.340 H81 MAJ 19 MAJ H82 2H8 H 0 1 N N N 15.527 -3.698 9.552 -4.969 0.961 0.294 H82 MAJ 20 MAJ H91 1H9 H 0 1 N N N 13.548 -4.694 11.226 -2.991 1.904 1.147 H91 MAJ 21 MAJ H92 2H9 H 0 1 N N N 14.966 -3.821 11.789 -2.730 2.337 -0.570 H92 MAJ 22 MAJ HN11 1HN1 H 0 0 N N N 12.515 -0.655 15.150 2.252 0.099 2.181 HN11 MAJ 23 MAJ HN12 2HN1 H 0 0 N N N 11.300 0.150 15.888 3.802 0.418 1.616 HN12 MAJ 24 # 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 MAJ C7 C8 SING N N 1 MAJ C7 C6 SING N N 2 MAJ C8 C9 SING N N 3 MAJ C6 C4 DOUB Y N 4 MAJ C6 C5 SING Y N 5 MAJ C4 C3 SING Y N 6 MAJ C9 C5 SING N N 7 MAJ C5 C1 DOUB Y N 8 MAJ C3 C2 DOUB Y N 9 MAJ C1 C2 SING Y N 10 MAJ C2 S1 SING N N 11 MAJ O2 S1 DOUB N N 12 MAJ S1 O1 DOUB N N 13 MAJ S1 N1 SING N N 14 MAJ C1 H1 SING N N 15 MAJ C3 H3 SING N N 16 MAJ C4 H4 SING N N 17 MAJ C7 H71 SING N N 18 MAJ C7 H72 SING N N 19 MAJ C8 H81 SING N N 20 MAJ C8 H82 SING N N 21 MAJ C9 H91 SING N N 22 MAJ C9 H92 SING N N 23 MAJ N1 HN11 SING N N 24 MAJ N1 HN12 SING N N 25 # 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 MAJ SMILES ACDLabs 10.04 "O=S(=O)(c1ccc2c(c1)CCC2)N" MAJ SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)c1ccc2CCCc2c1" MAJ SMILES CACTVS 3.341 "N[S](=O)(=O)c1ccc2CCCc2c1" MAJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1S(=O)(=O)N)CCC2" MAJ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1S(=O)(=O)N)CCC2" MAJ InChI InChI 1.03 "InChI=1S/C9H11NO2S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H2,10,11,12)" MAJ InChIKey InChI 1.03 XVQJTFMKKZBBSX-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 MAJ "SYSTEMATIC NAME" ACDLabs 10.04 2,3-dihydro-1H-indene-5-sulfonamide MAJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,3-dihydro-1H-indene-5-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 MAJ "Create component" 2007-09-04 EBI MAJ "Modify aromatic_flag" 2011-06-04 RCSB MAJ "Modify descriptor" 2011-06-04 RCSB #