data_6U5 # _chem_comp.id 6U5 _chem_comp.name "~{N}-(1-methylindazol-6-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 2016-06-24 _chem_comp.pdbx_modified_date 2016-09-16 _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 6U5 _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 5LD8 _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 6U5 N1 N1 N 0 1 Y N N 11.997 12.883 3.023 -4.503 1.083 -0.664 N1 6U5 1 6U5 C4 C1 C 0 1 Y N N 8.595 15.047 5.280 -0.588 -0.651 0.979 C4 6U5 2 6U5 C5 C2 C 0 1 Y N N 7.985 14.938 4.029 -0.789 0.371 1.908 C5 6U5 3 6U5 C6 C3 C 0 1 Y N N 8.650 14.334 2.975 -1.877 1.188 1.816 C6 6U5 4 6U5 C7 C4 C 0 1 Y N N 9.937 13.830 3.148 -2.802 1.003 0.781 C7 6U5 5 6U5 C8 C5 C 0 1 Y N N 10.898 13.155 2.353 -4.039 1.676 0.398 C8 6U5 6 6U5 C10 C6 C 0 1 Y N N 10.541 13.954 4.403 -2.605 -0.026 -0.160 C10 6U5 7 6U5 O1 O1 O 0 1 N N N 9.670 16.459 7.928 1.224 -1.303 -1.236 O1 6U5 8 6U5 S S1 S 0 1 N N N 8.374 15.854 7.914 1.812 -1.282 0.057 S 6U5 9 6U5 O O2 O 0 1 N N N 7.316 16.447 8.675 2.740 -2.281 0.456 O 6U5 10 6U5 C3 C7 C 0 1 N N N 8.545 14.161 8.424 2.452 0.372 0.438 C3 6U5 11 6U5 C2 C8 C 0 1 N N N 8.232 13.965 9.910 3.573 0.723 -0.542 C2 6U5 12 6U5 C1 C9 C 0 1 N N N 7.166 12.904 10.155 4.113 2.118 -0.221 C1 6U5 13 6U5 C C10 C 0 1 N N N 7.729 11.604 10.675 5.234 2.469 -1.201 C 6U5 14 6U5 N N2 N 0 1 N N N 7.854 15.642 6.349 0.532 -1.478 1.090 N 6U5 15 6U5 C11 C11 C 0 1 Y N N 9.891 14.558 5.473 -1.489 -0.851 -0.051 C11 6U5 16 6U5 N2 N3 N 0 1 Y N N 11.788 13.374 4.296 -3.655 0.036 -1.039 N2 6U5 17 6U5 C9 C12 C 0 1 N N N 12.847 13.224 5.285 -3.857 -0.852 -2.186 C9 6U5 18 6U5 H1 H1 H 0 1 N N N 6.988 15.327 3.882 -0.078 0.516 2.708 H1 6U5 19 6U5 H2 H2 H 0 1 N N N 8.167 14.253 2.012 -2.025 1.976 2.539 H2 6U5 20 6U5 H3 H3 H 0 1 N N N 10.745 12.894 1.316 -4.490 2.516 0.906 H3 6U5 21 6U5 H4 H4 H 0 1 N N N 7.854 13.542 7.833 1.648 1.103 0.348 H4 6U5 22 6U5 H5 H5 H 0 1 N N N 9.579 13.838 8.235 2.843 0.385 1.456 H5 6U5 23 6U5 H6 H6 H 0 1 N N N 9.155 13.662 10.426 4.377 -0.007 -0.452 H6 6U5 24 6U5 H7 H7 H 0 1 N N N 7.878 14.921 10.323 3.183 0.710 -1.560 H7 6U5 25 6U5 H8 H8 H 0 1 N N N 6.448 13.293 10.892 3.310 2.849 -0.311 H8 6U5 26 6U5 H9 H9 H 0 1 N N N 6.646 12.705 9.206 4.504 2.131 0.797 H9 6U5 27 6U5 H10 H10 H 0 1 N N N 6.911 10.885 10.830 6.038 1.739 -1.111 H10 6U5 28 6U5 H11 H11 H 0 1 N N N 8.443 11.195 9.944 4.844 2.456 -2.219 H11 6U5 29 6U5 H12 H12 H 0 1 N N N 8.244 11.784 11.630 5.619 3.463 -0.972 H12 6U5 30 6U5 H13 H13 H 0 1 N N N 7.622 16.559 6.026 0.561 -2.167 1.772 H13 6U5 31 6U5 H14 H14 H 0 1 N N N 10.377 14.648 6.433 -1.327 -1.643 -0.767 H14 6U5 32 6U5 H15 H15 H 0 1 N N N 13.705 12.708 4.829 -3.372 -0.427 -3.065 H15 6U5 33 6U5 H16 H16 H 0 1 N N N 13.162 14.217 5.638 -3.425 -1.829 -1.970 H16 6U5 34 6U5 H17 H17 H 0 1 N N N 12.474 12.634 6.135 -4.924 -0.961 -2.378 H17 6U5 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 6U5 C8 N1 DOUB Y N 1 6U5 C8 C7 SING Y N 2 6U5 C6 C7 DOUB Y N 3 6U5 C6 C5 SING Y N 4 6U5 N1 N2 SING Y N 5 6U5 C7 C10 SING Y N 6 6U5 C5 C4 DOUB Y N 7 6U5 N2 C10 SING Y N 8 6U5 N2 C9 SING N N 9 6U5 C10 C11 DOUB Y N 10 6U5 C4 C11 SING Y N 11 6U5 C4 N SING N N 12 6U5 N S SING N N 13 6U5 S O1 DOUB N N 14 6U5 S C3 SING N N 15 6U5 S O DOUB N N 16 6U5 C3 C2 SING N N 17 6U5 C2 C1 SING N N 18 6U5 C1 C SING N N 19 6U5 C5 H1 SING N N 20 6U5 C6 H2 SING N N 21 6U5 C8 H3 SING N N 22 6U5 C3 H4 SING N N 23 6U5 C3 H5 SING N N 24 6U5 C2 H6 SING N N 25 6U5 C2 H7 SING N N 26 6U5 C1 H8 SING N N 27 6U5 C1 H9 SING N N 28 6U5 C H10 SING N N 29 6U5 C H11 SING N N 30 6U5 C H12 SING N N 31 6U5 N H13 SING N N 32 6U5 C11 H14 SING N N 33 6U5 C9 H15 SING N N 34 6U5 C9 H16 SING N N 35 6U5 C9 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 6U5 InChI InChI 1.03 "InChI=1S/C12H17N3O2S/c1-3-4-7-18(16,17)14-11-6-5-10-9-13-15(2)12(10)8-11/h5-6,8-9,14H,3-4,7H2,1-2H3" 6U5 InChIKey InChI 1.03 DDWBORAVXJGWPK-UHFFFAOYSA-N 6U5 SMILES_CANONICAL CACTVS 3.385 "CCCC[S](=O)(=O)Nc1ccc2cnn(C)c2c1" 6U5 SMILES CACTVS 3.385 "CCCC[S](=O)(=O)Nc1ccc2cnn(C)c2c1" 6U5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCCS(=O)(=O)Nc1ccc2cnn(c2c1)C" 6U5 SMILES "OpenEye OEToolkits" 2.0.5 "CCCCS(=O)(=O)Nc1ccc2cnn(c2c1)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 6U5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-(1-methylindazol-6-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 6U5 "Create component" 2016-06-24 EBI 6U5 "Initial release" 2016-09-21 RCSB #