data_O6G # _chem_comp.id O6G _chem_comp.name "N-(2-cyano-3-methyl-1H-indol-5-yl)butane-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 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 2019-06-12 _chem_comp.pdbx_modified_date 2020-03-27 _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 291.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O6G _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 6P9K _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 O6G C10 C1 C 0 1 Y N N -47.172 6.427 -17.867 0.066 1.181 0.182 C10 O6G 1 O6G C13 C2 C 0 1 N N N -47.209 6.919 -14.240 2.687 -0.689 0.333 C13 O6G 2 O6G C15 C3 C 0 1 N N N -46.471 8.844 -12.894 4.022 -2.780 0.041 C15 O6G 3 O6G C02 C4 C 0 1 Y N N -50.411 8.118 -18.758 -3.374 -0.245 0.844 C02 O6G 4 O6G C03 C5 C 0 1 Y N N -50.580 8.506 -20.073 -4.183 -0.498 -0.219 C03 O6G 5 O6G C04 C6 C 0 1 N N N -51.822 9.215 -20.610 -5.507 -1.038 -0.144 C04 O6G 6 O6G N05 N1 N 0 1 N N N -52.752 9.740 -20.994 -6.558 -1.467 -0.084 N05 O6G 7 O6G N06 N2 N 0 1 Y N N -49.484 8.157 -20.770 -3.526 -0.149 -1.382 N06 O6G 8 O6G C07 C7 C 0 1 Y N N -48.596 7.550 -19.912 -2.276 0.334 -1.057 C07 O6G 9 O6G C09 C8 C 0 1 Y N N -46.609 6.474 -19.143 -0.060 1.235 -1.206 C09 O6G 10 O6G C14 C9 C 0 1 N N N -46.013 7.565 -13.584 4.045 -1.256 -0.084 C14 O6G 11 O6G C01 C10 C 0 1 N N N -51.422 8.327 -17.640 -3.711 -0.484 2.293 C01 O6G 12 O6G C08 C11 C 0 1 Y N N -47.320 7.020 -20.190 -1.218 0.816 -1.820 C08 O6G 13 O6G C16 C12 C 0 1 N N N -45.229 9.598 -12.405 5.380 -3.348 -0.377 C16 O6G 14 O6G C19 C13 C 0 1 Y N N -48.433 6.942 -17.566 -0.972 0.706 0.959 C19 O6G 15 O6G C20 C14 C 0 1 Y N N -49.150 7.516 -18.648 -2.158 0.282 0.345 C20 O6G 16 O6G N11 N3 N 0 1 N N N -46.296 5.849 -16.885 1.253 1.606 0.791 N11 O6G 17 O6G O17 O1 O 0 1 N N N -45.534 4.847 -14.785 3.669 1.678 1.077 O17 O6G 18 O6G O18 O2 O 0 1 N N N -47.877 4.664 -15.311 2.674 1.507 -1.182 O18 O6G 19 O6G S12 S1 S 0 1 N N N -46.682 5.521 -15.285 2.715 1.119 0.184 S12 O6G 20 O6G H1 H1 H 0 1 N N N -47.726 7.663 -14.864 1.910 -1.095 -0.314 H1 O6G 21 O6G H2 H2 H 0 1 N N N -47.895 6.552 -13.462 2.480 -0.965 1.367 H2 O6G 22 O6G H3 H3 H 0 1 N N N -47.031 9.470 -13.605 3.815 -3.057 1.075 H3 O6G 23 O6G H4 H4 H 0 1 N N N -47.116 8.595 -12.038 3.244 -3.186 -0.606 H4 O6G 24 O6G H5 H5 H 0 1 N N N -49.339 8.312 -21.747 -3.885 -0.230 -2.279 H5 O6G 25 O6G H6 H6 H 0 1 N N N -45.616 6.083 -19.310 0.759 1.608 -1.803 H6 O6G 26 O6G H7 H7 H 0 1 N N N -45.581 6.878 -12.842 4.252 -0.980 -1.118 H7 O6G 27 O6G H8 H8 H 0 1 N N N -45.257 7.805 -14.346 4.823 -0.850 0.562 H8 O6G 28 O6G H9 H9 H 0 1 N N N -52.092 7.456 -17.583 -4.176 0.408 2.710 H9 O6G 29 O6G H10 H10 H 0 1 N N N -50.892 8.445 -16.683 -4.400 -1.325 2.372 H10 O6G 30 O6G H11 H11 H 0 1 N N N -52.013 9.232 -17.845 -2.798 -0.710 2.846 H11 O6G 31 O6G H12 H12 H 0 1 N N N -46.913 7.041 -21.190 -1.305 0.862 -2.896 H12 O6G 32 O6G H13 H13 H 0 1 N N N -45.537 10.527 -11.903 5.364 -4.434 -0.287 H13 O6G 33 O6G H14 H14 H 0 1 N N N -44.672 8.966 -11.698 5.587 -3.071 -1.411 H14 O6G 34 O6G H15 H15 H 0 1 N N N -44.586 9.842 -13.264 6.158 -2.942 0.270 H15 O6G 35 O6G H16 H16 H 0 1 N N N -48.840 6.906 -16.566 -0.870 0.661 2.033 H16 O6G 36 O6G H17 H17 H 0 1 N N N -46.014 4.971 -17.271 1.219 2.185 1.568 H17 O6G 37 # # 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 O6G N05 C04 TRIP N N 1 O6G N06 C03 SING Y N 2 O6G N06 C07 SING Y N 3 O6G C04 C03 SING N N 4 O6G C08 C07 DOUB Y N 5 O6G C08 C09 SING Y N 6 O6G C03 C02 DOUB Y N 7 O6G C07 C20 SING Y N 8 O6G C09 C10 DOUB Y N 9 O6G C02 C20 SING Y N 10 O6G C02 C01 SING N N 11 O6G C20 C19 DOUB Y N 12 O6G C10 C19 SING Y N 13 O6G C10 N11 SING N N 14 O6G N11 S12 SING N N 15 O6G O18 S12 DOUB N N 16 O6G S12 O17 DOUB N N 17 O6G S12 C13 SING N N 18 O6G C13 C14 SING N N 19 O6G C14 C15 SING N N 20 O6G C15 C16 SING N N 21 O6G C13 H1 SING N N 22 O6G C13 H2 SING N N 23 O6G C15 H3 SING N N 24 O6G C15 H4 SING N N 25 O6G N06 H5 SING N N 26 O6G C09 H6 SING N N 27 O6G C14 H7 SING N N 28 O6G C14 H8 SING N N 29 O6G C01 H9 SING N N 30 O6G C01 H10 SING N N 31 O6G C01 H11 SING N N 32 O6G C08 H12 SING N N 33 O6G C16 H13 SING N N 34 O6G C16 H14 SING N N 35 O6G C16 H15 SING N N 36 O6G C19 H16 SING N N 37 O6G N11 H17 SING N N 38 # # 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 O6G SMILES ACDLabs 12.01 "c2(cc1c(C)c(C#N)nc1cc2)NS(CCCC)(=O)=O" O6G InChI InChI 1.03 "InChI=1S/C14H17N3O2S/c1-3-4-7-20(18,19)17-11-5-6-13-12(8-11)10(2)14(9-15)16-13/h5-6,8,16-17H,3-4,7H2,1-2H3" O6G InChIKey InChI 1.03 NYTQGHHTLNYRJR-UHFFFAOYSA-N O6G SMILES_CANONICAL CACTVS 3.385 "CCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1" O6G SMILES CACTVS 3.385 "CCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1" O6G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C" O6G SMILES "OpenEye OEToolkits" 2.0.7 "CCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)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 O6G "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-cyano-3-methyl-1H-indol-5-yl)butane-1-sulfonamide" O6G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(2-cyano-3-methyl-1~{H}-indol-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 O6G "Create component" 2019-06-12 RCSB O6G "Initial release" 2020-04-01 RCSB ##