data_HZ5 # _chem_comp.id HZ5 _chem_comp.name "~{N}-(1,3,5-trimethylpyrazol-4-yl)methanesulfonamide" _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 2019-01-04 _chem_comp.pdbx_modified_date 2020-05-01 _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 HZ5 _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 6QDH _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 HZ5 C12 C1 C 0 1 Y N N 7.743 50.025 65.226 1.517 -0.773 0.295 C12 HZ5 1 HZ5 C13 C2 C 0 1 N N N 8.289 49.403 63.958 1.465 -2.260 0.535 C13 HZ5 2 HZ5 C14 C3 C 0 1 N N N 6.801 48.105 66.680 3.910 -0.619 -0.475 C14 HZ5 3 HZ5 C16 C4 C 0 1 N N N 6.843 52.979 67.577 0.171 2.661 0.210 C16 HZ5 4 HZ5 O1 O1 O 0 1 N N N 8.377 53.943 62.742 -3.202 -0.467 0.689 O1 HZ5 5 HZ5 S S1 S 0 1 N N N 7.523 53.581 63.850 -2.073 -0.160 -0.117 S HZ5 6 HZ5 O O2 O 0 1 N N N 7.125 54.654 64.666 -1.952 1.104 -0.756 O HZ5 7 HZ5 N3 N1 N 0 1 N N N 8.269 52.449 64.759 -0.795 -0.210 0.935 N3 HZ5 8 HZ5 C11 C5 C 0 1 Y N N 7.709 51.463 65.560 0.501 0.106 0.483 C11 HZ5 9 HZ5 C15 C6 C 0 1 Y N N 7.042 51.675 66.857 0.970 1.384 0.149 C15 HZ5 10 HZ5 N5 N2 N 0 1 Y N N 6.695 50.417 67.233 2.219 1.280 -0.226 N5 HZ5 11 HZ5 N4 N3 N 0 1 Y N N 7.137 49.488 66.285 2.593 -0.068 -0.145 N4 HZ5 12 HZ5 H1 H1 H 0 1 N N N 9.350 49.149 64.101 1.146 -2.765 -0.377 H1 HZ5 13 HZ5 H2 H2 H 0 1 N N N 7.722 48.490 63.724 2.455 -2.617 0.821 H2 HZ5 14 HZ5 H3 H3 H 0 1 N N N 8.192 50.118 63.128 0.757 -2.474 1.336 H3 HZ5 15 HZ5 H4 H4 H 0 1 N N N 6.271 48.117 67.644 3.933 -0.899 -1.528 H4 HZ5 16 HZ5 H5 H5 H 0 1 N N N 6.156 47.651 65.913 4.677 0.131 -0.281 H5 HZ5 17 HZ5 H6 H6 H 0 1 N N N 7.725 47.517 66.777 4.100 -1.500 0.139 H6 HZ5 18 HZ5 H7 H7 H 0 1 N N N 6.337 52.795 68.536 0.372 3.170 1.153 H7 HZ5 19 HZ5 H8 H8 H 0 1 N N N 7.820 53.448 67.762 0.456 3.307 -0.620 H8 HZ5 20 HZ5 H9 H9 H 0 1 N N N 6.226 53.648 66.959 -0.891 2.428 0.141 H9 HZ5 21 HZ5 H12 H12 H 0 1 N N N 8.841 51.947 64.110 -0.939 -0.456 1.862 H12 HZ5 22 HZ5 C1 C7 C 0 1 N N N 8.304 54.686 62.740 -1.746 -1.502 -1.292 C1 HZ5 23 HZ5 H10 H10 H 0 1 N N N 8.008 55.718 62.980 -2.650 -1.715 -1.862 H10 HZ5 24 HZ5 H11 H11 H 0 1 N N N 9.396 54.587 62.832 -0.949 -1.202 -1.973 H11 HZ5 25 HZ5 H13 H13 H 0 1 N N N 8.000 54.447 61.710 -1.441 -2.395 -0.747 H13 HZ5 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 HZ5 O1 S DOUB N N 1 HZ5 S O DOUB N N 2 HZ5 S N3 SING N N 3 HZ5 C13 C12 SING N N 4 HZ5 N3 C11 SING N N 5 HZ5 C12 C11 DOUB Y N 6 HZ5 C12 N4 SING Y N 7 HZ5 C11 C15 SING Y N 8 HZ5 N4 C14 SING N N 9 HZ5 N4 N5 SING Y N 10 HZ5 C15 N5 DOUB Y N 11 HZ5 C15 C16 SING N N 12 HZ5 C13 H1 SING N N 13 HZ5 C13 H2 SING N N 14 HZ5 C13 H3 SING N N 15 HZ5 C14 H4 SING N N 16 HZ5 C14 H5 SING N N 17 HZ5 C14 H6 SING N N 18 HZ5 C16 H7 SING N N 19 HZ5 C16 H8 SING N N 20 HZ5 C16 H9 SING N N 21 HZ5 N3 H12 SING N N 22 HZ5 S C1 SING N N 23 HZ5 C1 H10 SING N N 24 HZ5 C1 H11 SING N N 25 HZ5 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 HZ5 InChI InChI 1.03 "InChI=1S/C7H13N3O2S/c1-5-7(9-13(4,11)12)6(2)10(3)8-5/h9H,1-4H3" HZ5 InChIKey InChI 1.03 PADGNQOKIIWYMD-UHFFFAOYSA-N HZ5 SMILES_CANONICAL CACTVS 3.385 "Cn1nc(C)c(N[S](C)(=O)=O)c1C" HZ5 SMILES CACTVS 3.385 "Cn1nc(C)c(N[S](C)(=O)=O)c1C" HZ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n(n1)C)C)NS(=O)(=O)C" HZ5 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n(n1)C)C)NS(=O)(=O)C" # _pdbx_chem_comp_identifier.comp_id HZ5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-(1,3,5-trimethylpyrazol-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 HZ5 "Create component" 2019-01-04 EBI HZ5 "Initial release" 2020-05-06 RCSB ##