data_K2S # _chem_comp.id K2S _chem_comp.name N,N,3,5-tetramethyl-1H-pyrazole-4-sulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H13 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 2018-10-25 _chem_comp.pdbx_modified_date 2018-12-14 _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 203.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K2S _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 5QJY _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 K2S N1 N1 N 0 1 Y N N -3.922 -0.027 3.453 2.752 0.683 0.491 N1 K2S 1 K2S C4 C1 C 0 1 N N N -5.774 0.425 1.985 1.084 2.534 -0.039 C4 K2S 2 K2S C5 C2 C 0 1 Y N N -3.211 1.985 4.163 1.563 -1.124 0.115 C5 K2S 3 K2S C6 C3 C 0 1 N N N -2.314 2.970 4.787 1.123 -2.559 -0.025 C6 K2S 4 K2S N N2 N 0 1 N N N -6.408 3.554 2.441 -1.849 0.002 0.688 N K2S 5 K2S C C4 C 0 1 N N N -7.725 3.430 3.108 -2.270 1.274 1.282 C K2S 6 K2S O O1 O 0 1 N N N -4.032 4.399 2.305 -1.125 1.242 -1.319 O K2S 7 K2S C1 C5 C 0 1 N N N -6.547 3.614 1.004 -2.264 -1.264 1.297 C1 K2S 8 K2S C2 C6 C 0 1 Y N N -4.334 2.212 3.373 0.776 0.004 -0.140 C2 K2S 9 K2S C3 C7 C 0 1 Y N N -4.725 0.875 2.927 1.529 1.101 0.102 C3 K2S 10 K2S N2 N3 N 0 1 Y N N -3.011 0.663 4.202 2.749 -0.718 0.488 N2 K2S 11 K2S O1 O2 O 0 1 N N N -5.200 4.279 4.443 -1.119 -1.257 -1.305 O1 K2S 12 K2S S S1 S 0 1 N N N -4.944 3.699 3.164 -0.904 -0.003 -0.672 S K2S 13 K2S H1 H1 H 0 1 N N N -3.970 -1.018 3.329 3.501 1.252 0.727 H1 K2S 14 K2S H2 H2 H 0 1 N N N -5.369 0.414 0.962 0.664 2.878 0.906 H2 K2S 15 K2S H3 H3 H 0 1 N N N -6.103 -0.588 2.260 1.938 3.156 -0.304 H3 K2S 16 K2S H4 H4 H 0 1 N N N -6.630 1.114 2.033 0.326 2.604 -0.820 H4 K2S 17 K2S H5 H5 H 0 1 N N N -1.478 2.448 5.275 0.709 -2.905 0.922 H5 K2S 18 K2S H6 H6 H 0 1 N N N -1.922 3.649 4.016 0.363 -2.631 -0.803 H6 K2S 19 K2S H7 H7 H 0 1 N N N -2.872 3.550 5.537 1.980 -3.176 -0.295 H7 K2S 20 K2S H8 H8 H 0 1 N N N -7.582 3.387 4.198 -3.218 1.583 0.843 H8 K2S 21 K2S H9 H9 H 0 1 N N N -8.348 4.300 2.854 -2.391 1.149 2.358 H9 K2S 22 K2S H10 H10 H 0 1 N N N -8.223 2.510 2.767 -1.514 2.034 1.087 H10 K2S 23 K2S H11 H11 H 0 1 N N N -5.553 3.706 0.542 -3.211 -1.583 0.862 H11 K2S 24 K2S H12 H12 H 0 1 N N N -7.035 2.696 0.644 -1.504 -2.023 1.111 H12 K2S 25 K2S H13 H13 H 0 1 N N N -7.160 4.486 0.731 -2.385 -1.127 2.372 H13 K2S 26 # 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 K2S C1 N SING N N 1 K2S C4 C3 SING N N 2 K2S O S DOUB N N 3 K2S N C SING N N 4 K2S N S SING N N 5 K2S C3 C2 DOUB Y N 6 K2S C3 N1 SING Y N 7 K2S S C2 SING N N 8 K2S S O1 DOUB N N 9 K2S C2 C5 SING Y N 10 K2S N1 N2 SING Y N 11 K2S C5 N2 DOUB Y N 12 K2S C5 C6 SING N N 13 K2S N1 H1 SING N N 14 K2S C4 H2 SING N N 15 K2S C4 H3 SING N N 16 K2S C4 H4 SING N N 17 K2S C6 H5 SING N N 18 K2S C6 H6 SING N N 19 K2S C6 H7 SING N N 20 K2S C H8 SING N N 21 K2S C H9 SING N N 22 K2S C H10 SING N N 23 K2S C1 H11 SING N N 24 K2S C1 H12 SING N N 25 K2S C1 H13 SING N N 26 # 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 K2S SMILES ACDLabs 12.01 "n1nc(C)c(c1C)S(N(C)C)(=O)=O" K2S InChI InChI 1.03 "InChI=1S/C7H13N3O2S/c1-5-7(6(2)9-8-5)13(11,12)10(3)4/h1-4H3,(H,8,9)" K2S InChIKey InChI 1.03 YJCZGTAEFYFJRJ-UHFFFAOYSA-N K2S SMILES_CANONICAL CACTVS 3.385 "CN(C)[S](=O)(=O)c1c(C)[nH]nc1C" K2S SMILES CACTVS 3.385 "CN(C)[S](=O)(=O)c1c(C)[nH]nc1C" K2S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n[nH]1)C)S(=O)(=O)N(C)C" K2S SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n[nH]1)C)S(=O)(=O)N(C)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 K2S "SYSTEMATIC NAME" ACDLabs 12.01 N,N,3,5-tetramethyl-1H-pyrazole-4-sulfonamide K2S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N},~{N},3,5-tetramethyl-1~{H}-pyrazole-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 K2S "Create component" 2018-10-25 RCSB K2S "Initial release" 2018-12-19 RCSB #