data_KMG # _chem_comp.id KMG _chem_comp.name "N-(3-methyl-2H-indazol-5-yl)butane-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 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 2017-06-07 _chem_comp.pdbx_modified_date 2018-11-30 _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 267.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KMG _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 5W2S _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 KMG C01 C1 C 0 1 N N N 20.036 -18.244 -42.044 4.187 1.172 2.180 C01 KMG 1 KMG C02 C2 C 0 1 Y N N 20.243 -19.215 -43.203 3.852 0.826 0.752 C02 KMG 2 KMG C05 C3 C 0 1 Y N N 20.585 -21.074 -44.406 2.832 0.056 -1.144 C05 KMG 3 KMG C06 C4 C 0 1 Y N N 20.448 -20.639 -43.098 2.719 0.163 0.319 C06 KMG 4 KMG C07 C5 C 0 1 Y N N 20.524 -21.566 -42.030 1.582 -0.379 0.955 C07 KMG 5 KMG C08 C6 C 0 1 Y N N 20.740 -22.917 -42.307 0.620 -0.986 0.206 C08 KMG 6 KMG C11 C7 C 0 1 N N N 21.156 -22.406 -38.744 -2.194 0.579 0.323 C11 KMG 7 KMG C12 C8 C 0 1 N N N 22.268 -23.097 -37.962 -3.611 0.974 -0.097 C12 KMG 8 KMG C13 C9 C 0 1 N N N 23.287 -22.102 -37.408 -3.759 2.495 -0.025 C13 KMG 9 KMG C14 C10 C 0 1 N N N 24.358 -22.792 -36.567 -5.176 2.890 -0.444 C14 KMG 10 KMG C17 C11 C 0 1 Y N N 20.879 -23.356 -43.636 0.730 -1.087 -1.189 C17 KMG 11 KMG C18 C12 C 0 1 Y N N 20.805 -22.446 -44.684 1.798 -0.586 -1.858 C18 KMG 12 KMG N03 N1 N 0 1 Y N N 20.266 -18.886 -44.485 4.599 1.112 -0.325 N03 KMG 13 KMG N04 N2 N 0 1 Y N N 20.472 -19.994 -45.207 3.967 0.642 -1.482 N04 KMG 14 KMG N09 N3 N 0 1 N N N 20.831 -23.892 -41.237 -0.505 -1.522 0.842 N09 KMG 15 KMG O15 O1 O 0 1 N N N 20.082 -24.893 -38.965 -2.895 -1.855 1.161 O15 KMG 16 KMG O16 O2 O 0 1 N N N 18.780 -23.197 -39.765 -1.946 -1.655 -1.115 O16 KMG 17 KMG S10 S1 S 0 1 N N N 20.178 -23.623 -39.682 -2.018 -1.225 0.237 S10 KMG 18 KMG H1 H1 H 0 1 N N N 18.962 -18.161 -41.822 4.754 0.356 2.628 H1 KMG 19 KMG H2 H2 H 0 1 N N N 20.567 -18.616 -41.155 4.783 2.084 2.203 H2 KMG 20 KMG H3 H3 H 0 1 N N N 20.430 -17.255 -42.320 3.265 1.326 2.742 H3 KMG 21 KMG H4 H4 H 0 1 N N N 20.416 -21.230 -41.009 1.475 -0.314 2.028 H4 KMG 22 KMG H5 H5 H 0 1 N N N 21.602 -21.684 -39.444 -1.473 1.046 -0.348 H5 KMG 23 KMG H6 H6 H 0 1 N N N 20.496 -21.876 -38.042 -2.010 0.914 1.344 H6 KMG 24 KMG H7 H7 H 0 1 N N N 21.820 -23.650 -37.123 -3.795 0.639 -1.118 H7 KMG 25 KMG H8 H8 H 0 1 N N N 22.787 -23.801 -38.630 -4.332 0.506 0.574 H8 KMG 26 KMG H9 H9 H 0 1 N N N 23.773 -21.586 -38.249 -3.576 2.830 0.996 H9 KMG 27 KMG H10 H10 H 0 1 N N N 22.761 -21.367 -36.781 -3.038 2.962 -0.695 H10 KMG 28 KMG H11 H11 H 0 1 N N N 25.068 -22.042 -36.189 -5.360 2.555 -1.465 H11 KMG 29 KMG H12 H12 H 0 1 N N N 23.883 -23.307 -35.719 -5.898 2.422 0.226 H12 KMG 30 KMG H13 H13 H 0 1 N N N 24.895 -23.525 -37.187 -5.282 3.974 -0.393 H13 KMG 31 KMG H14 H14 H 0 1 N N N 21.044 -24.403 -43.843 -0.056 -1.577 -1.744 H14 KMG 32 KMG H15 H15 H 0 1 N N N 20.915 -22.783 -45.704 1.856 -0.678 -2.932 H15 KMG 33 KMG H16 H16 H 0 1 N N N 20.149 -17.963 -44.853 5.450 1.577 -0.305 H16 KMG 34 KMG H17 H17 H 0 1 N N N 20.392 -24.722 -41.581 -0.399 -2.067 1.637 H17 KMG 35 # 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 KMG N04 N03 SING Y N 1 KMG N04 C05 DOUB Y N 2 KMG C18 C05 SING Y N 3 KMG C18 C17 DOUB Y N 4 KMG N03 C02 SING Y N 5 KMG C05 C06 SING Y N 6 KMG C17 C08 SING Y N 7 KMG C02 C06 DOUB Y N 8 KMG C02 C01 SING N N 9 KMG C06 C07 SING Y N 10 KMG C08 C07 DOUB Y N 11 KMG C08 N09 SING N N 12 KMG N09 S10 SING N N 13 KMG O16 S10 DOUB N N 14 KMG S10 O15 DOUB N N 15 KMG S10 C11 SING N N 16 KMG C11 C12 SING N N 17 KMG C12 C13 SING N N 18 KMG C13 C14 SING N N 19 KMG C01 H1 SING N N 20 KMG C01 H2 SING N N 21 KMG C01 H3 SING N N 22 KMG C07 H4 SING N N 23 KMG C11 H5 SING N N 24 KMG C11 H6 SING N N 25 KMG C12 H7 SING N N 26 KMG C12 H8 SING N N 27 KMG C13 H9 SING N N 28 KMG C13 H10 SING N N 29 KMG C14 H11 SING N N 30 KMG C14 H12 SING N N 31 KMG C14 H13 SING N N 32 KMG C17 H14 SING N N 33 KMG C18 H15 SING N N 34 KMG N03 H16 SING N N 35 KMG N09 H17 SING N N 36 # 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 KMG SMILES ACDLabs 12.01 "Cc2c1c(ccc(c1)NS(CCCC)(=O)=O)nn2" KMG InChI InChI 1.03 "InChI=1S/C12H17N3O2S/c1-3-4-7-18(16,17)15-10-5-6-12-11(8-10)9(2)13-14-12/h5-6,8,15H,3-4,7H2,1-2H3,(H,13,14)" KMG InChIKey InChI 1.03 KOCNIUOZWPMKDF-UHFFFAOYSA-N KMG SMILES_CANONICAL CACTVS 3.385 "CCCC[S](=O)(=O)Nc1ccc2n[nH]c(C)c2c1" KMG SMILES CACTVS 3.385 "CCCC[S](=O)(=O)Nc1ccc2n[nH]c(C)c2c1" KMG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCS(=O)(=O)Nc1ccc2c(c1)c([nH]n2)C" KMG SMILES "OpenEye OEToolkits" 2.0.6 "CCCCS(=O)(=O)Nc1ccc2c(c1)c([nH]n2)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 KMG "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-methyl-2H-indazol-5-yl)butane-1-sulfonamide" KMG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-methyl-2~{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 KMG "Create component" 2017-06-07 RCSB KMG "Initial release" 2018-12-05 RCSB #