data_A8D # _chem_comp.id A8D _chem_comp.name "5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-27 _chem_comp.pdbx_modified_date 2015-09-24 _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 268.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A8D _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 3ISJ _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 A8D CAA CAA C 0 1 N N N 11.040 9.566 -5.206 6.693 0.277 0.042 CAA A8D 1 A8D CAB CAB C 0 1 N N N 14.282 10.541 4.706 -4.497 -0.557 1.512 CAB A8D 2 A8D OAC OAC O 0 1 N N N 17.038 11.377 1.080 -2.106 -1.655 -0.076 OAC A8D 3 A8D OAD OAD O 0 1 N N N 16.801 10.492 3.829 -4.352 -0.616 -1.151 OAD A8D 4 A8D OAE OAE O 0 1 N N N 15.736 12.705 3.640 -4.707 1.581 -0.071 OAE A8D 5 A8D CAF CAF C 0 1 Y N N 14.686 10.160 -4.768 4.133 1.142 0.032 CAF A8D 6 A8D CAG CAG C 0 1 Y N N 15.685 10.458 -3.823 2.847 1.632 0.028 CAG A8D 7 A8D CAH CAH C 0 1 Y N N 13.097 9.972 -2.952 3.316 -1.119 -0.015 CAH A8D 8 A8D CAI CAI C 0 1 Y N N 14.139 10.401 -0.728 0.734 -1.268 -0.042 CAI A8D 9 A8D NAJ NAJ N 0 1 N N N 14.993 10.807 1.947 -2.513 0.529 -0.042 NAJ A8D 10 A8D NAK NAK N 0 1 Y N N 16.171 10.782 -1.472 0.404 0.940 -0.007 NAK A8D 11 A8D OAL OAL O 0 1 N N N 12.486 9.588 -5.344 5.648 -0.697 0.015 OAL A8D 12 A8D CAM CAM C 0 1 N N N 15.873 10.974 0.911 -1.667 -0.521 -0.052 CAM A8D 13 A8D CAN CAN C 0 1 Y N N 13.371 9.915 -4.352 4.370 -0.231 0.011 CAN A8D 14 A8D CAO CAO C 0 1 Y N N 15.397 10.717 -0.358 -0.214 -0.295 -0.034 CAO A8D 15 A8D CAP CAP C 0 1 Y N N 14.115 10.249 -2.070 2.001 -0.636 -0.019 CAP A8D 16 A8D CAQ CAQ C 0 1 Y N N 15.383 10.502 -2.525 1.768 0.753 0.002 CAQ A8D 17 A8D SAR SAR S 0 1 N N N 15.506 11.182 3.593 -4.149 0.274 -0.062 SAR A8D 18 A8D HAA HAA H 0 1 N N N 10.584 9.268 -6.162 6.600 0.886 0.941 HAA A8D 19 A8D HAAA HAAA H 0 0 N N N 10.757 8.845 -4.425 7.660 -0.227 0.043 HAAA A8D 20 A8D HAAB HAAB H 0 0 N N N 10.683 10.568 -4.927 6.617 0.916 -0.838 HAAB A8D 21 A8D HAB HAB H 0 1 N N N 13.324 11.052 4.531 -4.196 0.088 2.338 HAB A8D 22 A8D HABA HABA H 0 0 N N N 14.159 9.462 4.533 -5.564 -0.765 1.585 HABA A8D 23 A8D HABB HABB H 0 0 N N N 14.605 10.712 5.744 -3.940 -1.492 1.560 HABB A8D 24 A8D HAF HAF H 0 1 N N N 14.934 10.120 -5.818 4.967 1.829 0.047 HAF A8D 25 A8D HAG HAG H 0 1 N N N 16.696 10.651 -4.149 2.675 2.698 0.045 HAG A8D 26 A8D HAH HAH H 0 1 N N N 12.095 9.798 -2.588 3.503 -2.183 -0.032 HAH A8D 27 A8D HAI HAI H 0 1 N N N 13.295 10.289 -0.064 0.554 -2.332 -0.062 HAI A8D 28 A8D HNAJ HNAJ H 0 0 N N N 14.066 10.475 1.772 -2.162 1.433 -0.023 HNAJ A8D 29 A8D HNAK HNAK H 0 0 N N N 17.147 10.998 -1.503 -0.049 1.798 0.003 HNAK A8D 30 # 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 A8D OAL CAA SING N N 1 A8D CAA HAA SING N N 2 A8D CAA HAAA SING N N 3 A8D CAA HAAB SING N N 4 A8D SAR CAB SING N N 5 A8D CAB HAB SING N N 6 A8D CAB HABA SING N N 7 A8D CAB HABB SING N N 8 A8D CAM OAC DOUB N N 9 A8D SAR OAD DOUB N N 10 A8D SAR OAE DOUB N N 11 A8D CAF CAN DOUB Y N 12 A8D CAF CAG SING Y N 13 A8D CAF HAF SING N N 14 A8D CAG CAQ DOUB Y N 15 A8D CAG HAG SING N N 16 A8D CAN CAH SING Y N 17 A8D CAH CAP DOUB Y N 18 A8D CAH HAH SING N N 19 A8D CAP CAI SING Y N 20 A8D CAI CAO DOUB Y N 21 A8D CAI HAI SING N N 22 A8D CAM NAJ SING N N 23 A8D NAJ SAR SING N N 24 A8D NAJ HNAJ SING N N 25 A8D CAQ NAK SING Y N 26 A8D NAK CAO SING Y N 27 A8D OAL CAN SING N N 28 A8D CAO CAM SING N N 29 A8D CAQ CAP SING Y N 30 A8D NAK HNAK SING 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 A8D SMILES ACDLabs 12.01 "COc1ccc2nc(cc2c1)C(=O)NS(C)(=O)=O" A8D InChI InChI 1.03 "InChI=1S/C11H12N2O4S/c1-17-8-3-4-9-7(5-8)6-10(12-9)11(14)13-18(2,15)16/h3-6,12H,1-2H3,(H,13,14)" A8D InChIKey InChI 1.03 DXGOZIMONBKDBI-UHFFFAOYSA-N A8D SMILES_CANONICAL CACTVS 3.385 "COc1ccc2[nH]c(cc2c1)C(=O)N[S](C)(=O)=O" A8D SMILES CACTVS 3.385 "COc1ccc2[nH]c(cc2c1)C(=O)N[S](C)(=O)=O" A8D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(c1)cc([nH]2)C(=O)NS(=O)(=O)C" A8D SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(c1)cc([nH]2)C(=O)NS(=O)(=O)C" # 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 A8D "SYSTEMATIC NAME" ACDLabs 12.01 "5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide" A8D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-methoxy-N-methylsulfonyl-1H-indole-2-carboxamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A8D "Create component" 2009-08-27 RCSB A8D "Modify descriptor" 2011-06-04 RCSB A8D "Other modification" 2015-09-24 RCSB #