data_O6Z # _chem_comp.id O6Z _chem_comp.name "~{N}-(1~{H}-indazol-5-yl)butane-1-sulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 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 2020-02-17 _chem_comp.pdbx_modified_date 2020-04-03 _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 253.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O6Z _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 6Y2I _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 O6Z C20 C1 C 0 1 Y N N -29.079 7.358 3.964 -1.069 -0.771 -1.129 C20 O6Z 1 O6Z C22 C2 C 0 1 Y N N -29.717 6.909 2.820 -2.181 -0.130 -1.596 C22 O6Z 2 O6Z C24 C3 C 0 1 Y N N -30.855 6.121 2.948 -3.120 0.379 -0.703 C24 O6Z 3 O6Z C28 C4 C 0 1 Y N N -32.502 4.977 3.930 -4.059 0.861 1.335 C28 O6Z 4 O6Z C01 C5 C 0 1 N N N -31.440 9.940 10.947 5.050 2.807 -0.262 C01 O6Z 5 O6Z C05 C6 C 0 1 N N N -31.498 8.654 10.154 3.696 2.371 0.303 C05 O6Z 6 O6Z C08 C7 C 0 1 N N N -30.214 8.338 9.367 3.431 0.913 -0.078 C08 O6Z 7 O6Z C11 C8 C 0 1 N N N -29.992 6.922 8.860 2.078 0.476 0.486 C11 O6Z 8 O6Z S14 S1 S 0 1 N N N -28.581 6.758 7.751 1.763 -1.252 0.034 S14 O6Z 9 O6Z O15 O1 O 0 1 N N N -28.449 5.369 7.433 1.552 -1.370 -1.366 O15 O6Z 10 O6Z O16 O2 O 0 1 N N N -27.476 7.432 8.361 2.661 -2.117 0.715 O16 O6Z 11 O6Z N17 N1 N 0 1 N N N -28.891 7.535 6.378 0.285 -1.591 0.700 N17 O6Z 12 O6Z C19 C9 C 0 1 Y N N -29.558 7.016 5.228 -0.858 -0.925 0.242 C19 O6Z 13 O6Z N25 N2 N 0 1 Y N N -31.671 5.542 2.032 -4.305 1.055 -0.858 N25 O6Z 14 O6Z N27 N3 N 0 1 Y N N -32.686 4.848 2.630 -4.842 1.328 0.405 N27 O6Z 15 O6Z C30 C10 C 0 1 Y N N -31.361 5.774 4.208 -2.917 0.230 0.682 C30 O6Z 16 O6Z C31 C11 C 0 1 Y N N -30.707 6.235 5.354 -1.771 -0.424 1.148 C31 O6Z 17 O6Z H1 H1 H 0 1 N N N -28.201 7.980 3.876 -0.348 -1.168 -1.828 H1 O6Z 18 O6Z H2 H2 H 0 1 N N N -29.336 7.167 1.843 -2.331 -0.019 -2.660 H2 O6Z 19 O6Z H3 H3 H 0 1 N N N -33.136 4.534 4.684 -4.226 0.929 2.400 H3 O6Z 20 O6Z H4 H4 H 0 1 N N N -32.393 10.088 11.476 5.239 3.846 0.010 H4 O6Z 21 O6Z H5 H5 H 0 1 N N N -30.620 9.883 11.678 5.836 2.175 0.150 H5 O6Z 22 O6Z H6 H6 H 0 1 N N N -31.265 10.784 10.264 5.038 2.712 -1.347 H6 O6Z 23 O6Z H7 H7 H 0 1 N N N -32.331 8.727 9.439 3.708 2.466 1.389 H7 O6Z 24 O6Z H8 H8 H 0 1 N N N -31.686 7.826 10.853 2.910 3.003 -0.109 H8 O6Z 25 O6Z H9 H9 H 0 1 N N N -29.365 8.583 10.023 3.419 0.818 -1.164 H9 O6Z 26 O6Z H10 H10 H 0 1 N N N -30.202 9.001 8.489 4.217 0.280 0.333 H10 O6Z 27 O6Z H11 H11 H 0 1 N N N -30.896 6.601 8.321 2.089 0.572 1.572 H11 O6Z 28 O6Z H12 H12 H 0 1 N N N -29.830 6.265 9.727 1.291 1.109 0.074 H12 O6Z 29 O6Z H13 H13 H 0 1 N N N -27.997 7.834 6.044 0.211 -2.250 1.407 H13 O6Z 30 O6Z H14 H14 H 0 1 N N N -31.546 5.614 1.042 -4.705 1.303 -1.705 H14 O6Z 31 O6Z H15 H15 H 0 1 N N N -31.090 5.988 6.333 -1.606 -0.544 2.209 H15 O6Z 32 # # 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 O6Z N25 N27 SING Y N 1 O6Z N25 C24 SING Y N 2 O6Z N27 C28 DOUB Y N 3 O6Z C22 C24 DOUB Y N 4 O6Z C22 C20 SING Y N 5 O6Z C24 C30 SING Y N 6 O6Z C28 C30 SING Y N 7 O6Z C20 C19 DOUB Y N 8 O6Z C30 C31 DOUB Y N 9 O6Z C19 C31 SING Y N 10 O6Z C19 N17 SING N N 11 O6Z N17 S14 SING N N 12 O6Z O15 S14 DOUB N N 13 O6Z S14 O16 DOUB N N 14 O6Z S14 C11 SING N N 15 O6Z C11 C08 SING N N 16 O6Z C08 C05 SING N N 17 O6Z C05 C01 SING N N 18 O6Z C20 H1 SING N N 19 O6Z C22 H2 SING N N 20 O6Z C28 H3 SING N N 21 O6Z C01 H4 SING N N 22 O6Z C01 H5 SING N N 23 O6Z C01 H6 SING N N 24 O6Z C05 H7 SING N N 25 O6Z C05 H8 SING N N 26 O6Z C08 H9 SING N N 27 O6Z C08 H10 SING N N 28 O6Z C11 H11 SING N N 29 O6Z C11 H12 SING N N 30 O6Z N17 H13 SING N N 31 O6Z N25 H14 SING N N 32 O6Z C31 H15 SING N N 33 # # 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 O6Z InChI InChI 1.03 "InChI=1S/C11H15N3O2S/c1-2-3-6-17(15,16)14-10-4-5-11-9(7-10)8-12-13-11/h4-5,7-8,14H,2-3,6H2,1H3,(H,12,13)" O6Z InChIKey InChI 1.03 OPXDHLZGQKADDC-UHFFFAOYSA-N O6Z SMILES_CANONICAL CACTVS 3.385 "CCCC[S](=O)(=O)Nc1ccc2[nH]ncc2c1" O6Z SMILES CACTVS 3.385 "CCCC[S](=O)(=O)Nc1ccc2[nH]ncc2c1" O6Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCS(=O)(=O)Nc1ccc2c(c1)cn[nH]2" O6Z SMILES "OpenEye OEToolkits" 2.0.7 "CCCCS(=O)(=O)Nc1ccc2c(c1)cn[nH]2" # _pdbx_chem_comp_identifier.comp_id O6Z _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-(1~{H}-indazol-5-yl)butane-1-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 O6Z "Create component" 2020-02-17 PDBE O6Z "Initial release" 2020-04-08 RCSB ##