data_6DP # _chem_comp.id 6DP _chem_comp.name "~{N}-(1~{H}-indazol-4-yl)methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-06 _chem_comp.pdbx_modified_date 2016-06-02 _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 211.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6DP _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 5L3A _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 6DP C1 C1 C 0 1 Y N N 12.850 -18.830 -20.081 1.427 -0.435 0.169 C1 6DP 1 6DP C2 C2 C 0 1 Y N N 13.612 -19.985 -19.693 2.547 0.378 -0.082 C2 6DP 2 6DP C3 C3 C 0 1 Y N N 11.526 -19.177 -20.024 1.883 -1.774 0.175 C3 6DP 3 6DP C4 C4 C 0 1 Y N N 15.042 -19.948 -19.687 2.397 1.762 -0.145 C4 6DP 4 6DP C5 C5 C 0 1 Y N N 15.644 -18.765 -20.063 1.156 2.329 0.037 C5 6DP 5 6DP C6 C6 C 0 1 Y N N 14.873 -17.604 -20.454 0.045 1.536 0.285 C6 6DP 6 6DP O1 O1 O 0 1 N N N 13.629 -14.619 -21.769 -2.639 1.122 0.486 O1 6DP 7 6DP S S1 S 0 1 N N N 12.766 -15.015 -20.717 -2.431 -0.192 -0.012 S 6DP 8 6DP O O2 O 0 1 N N N 11.449 -14.487 -20.642 -3.293 -1.261 0.355 O 6DP 9 6DP C7 C7 C 0 1 N N N 13.574 -14.699 -19.260 -2.188 -0.160 -1.810 C7 6DP 10 6DP N N1 N 0 1 N N N 12.622 -16.614 -20.925 -0.955 -0.631 0.596 N 6DP 11 6DP C C8 C 0 1 Y N N 13.493 -17.648 -20.466 0.165 0.161 0.347 C 6DP 12 6DP N1 N2 N 0 1 Y N N 12.741 -21.004 -19.410 3.621 -0.465 -0.216 N1 6DP 13 6DP N2 N3 N 0 1 Y N N 11.522 -20.464 -19.642 3.165 -1.779 -0.050 N2 6DP 14 6DP H1 H1 H 0 1 N N N 10.672 -18.552 -20.239 1.269 -2.647 0.340 H1 6DP 15 6DP H2 H2 H 0 1 N N N 15.626 -20.810 -19.400 3.255 2.390 -0.337 H2 6DP 16 6DP H3 H3 H 0 1 N N N 16.722 -18.703 -20.066 1.047 3.402 -0.013 H3 6DP 17 6DP H4 H4 H 0 1 N N N 15.382 -16.695 -20.739 -0.922 1.996 0.426 H4 6DP 18 6DP H5 H5 H 0 1 N N N 12.935 -14.994 -18.414 -1.413 0.565 -2.059 H5 6DP 19 6DP H6 H6 H 0 1 N N N 14.512 -15.274 -19.229 -1.884 -1.149 -2.153 H6 6DP 20 6DP H7 H7 H 0 1 N N N 13.800 -13.625 -19.192 -3.121 0.123 -2.297 H7 6DP 21 6DP H8 H8 H 0 1 N N N 11.732 -16.840 -20.529 -0.869 -1.439 1.127 H8 6DP 22 6DP H9 H9 H 0 1 N N N 12.956 -21.931 -19.103 4.536 -0.198 -0.395 H9 6DP 23 # 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 6DP O1 S DOUB N N 1 6DP N S SING N N 2 6DP N C SING N N 3 6DP S O DOUB N N 4 6DP S C7 SING N N 5 6DP C C6 DOUB Y N 6 6DP C C1 SING Y N 7 6DP C6 C5 SING Y N 8 6DP C1 C3 SING Y N 9 6DP C1 C2 DOUB Y N 10 6DP C5 C4 DOUB Y N 11 6DP C3 N2 DOUB Y N 12 6DP C2 C4 SING Y N 13 6DP C2 N1 SING Y N 14 6DP N2 N1 SING Y N 15 6DP C3 H1 SING N N 16 6DP C4 H2 SING N N 17 6DP C5 H3 SING N N 18 6DP C6 H4 SING N N 19 6DP C7 H5 SING N N 20 6DP C7 H6 SING N N 21 6DP C7 H7 SING N N 22 6DP N H8 SING N N 23 6DP N1 H9 SING N N 24 # 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 6DP InChI InChI 1.03 "InChI=1S/C8H9N3O2S/c1-14(12,13)11-8-4-2-3-7-6(8)5-9-10-7/h2-5,11H,1H3,(H,9,10)" 6DP InChIKey InChI 1.03 CAMWAWBWBXRPRP-UHFFFAOYSA-N 6DP SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)Nc1cccc2[nH]ncc12" 6DP SMILES CACTVS 3.385 "C[S](=O)(=O)Nc1cccc2[nH]ncc12" 6DP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CS(=O)(=O)Nc1cccc2c1cn[nH]2" 6DP SMILES "OpenEye OEToolkits" 2.0.5 "CS(=O)(=O)Nc1cccc2c1cn[nH]2" # 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 6DP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-(1~{H}-indazol-4-yl)methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6DP "Create component" 2016-04-06 EBI 6DP "Initial release" 2016-04-27 RCSB 6DP "Other modification" 2016-06-02 RCSB #