data_O6J # _chem_comp.id O6J _chem_comp.name "N-(2-cyano-3-methyl-1H-indol-5-yl)pentane-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 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 305.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O6J _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 6P9M _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 O6J C10 C1 C 0 1 Y N N 46.991 -6.062 -18.484 -0.348 1.383 0.160 C10 O6J 1 O6J C15 C2 C 0 1 Y N N 50.524 -8.492 -20.194 -4.365 -0.799 -0.212 C15 O6J 2 O6J C01 C3 C 0 1 N N N 45.538 -10.375 -12.150 5.630 -4.003 -0.117 C01 O6J 3 O6J C02 C4 C 0 1 N N N 45.377 -8.896 -12.494 5.471 -2.490 -0.279 C02 O6J 4 O6J C03 C5 C 0 1 N N N 46.637 -8.315 -13.128 4.053 -2.080 0.122 C03 O6J 5 O6J C04 C6 C 0 1 N N N 46.392 -6.931 -13.722 3.895 -0.567 -0.040 C04 O6J 6 O6J C05 C7 C 0 1 N N N 46.680 -6.916 -15.221 2.477 -0.156 0.361 C05 O6J 7 O6J C11 C8 C 0 1 Y N N 46.455 -6.419 -19.724 -0.472 1.389 -1.230 C11 O6J 8 O6J C12 C9 C 0 1 Y N N 47.198 -7.185 -20.613 -1.569 0.821 -1.837 C12 O6J 9 O6J C13 C10 C 0 1 Y N N 48.508 -7.609 -20.261 -2.566 0.233 -1.065 C13 O6J 10 O6J C16 C11 C 0 1 N N N 51.782 -9.257 -20.597 -5.616 -1.491 -0.128 C16 O6J 11 O6J C18 C12 C 0 1 Y N N 50.336 -7.825 -18.990 -3.595 -0.433 0.846 C18 O6J 12 O6J C19 C13 C 0 1 N N N 51.329 -7.718 -17.837 -3.905 -0.681 2.300 C19 O6J 13 O6J C20 C14 C 0 1 Y N N 49.033 -7.261 -19.045 -2.447 0.224 0.338 C20 O6J 14 O6J C21 C15 C 0 1 Y N N 48.275 -6.477 -18.142 -1.326 0.806 0.944 C21 O6J 15 O6J N09 N1 N 0 1 N N N 46.199 -5.262 -17.563 0.776 1.961 0.761 N09 O6J 16 O6J N14 N2 N 0 1 Y N N 49.432 -8.351 -20.929 -3.750 -0.399 -1.381 N14 O6J 17 O6J N17 N3 N 0 1 N N N 52.716 -9.825 -20.895 -6.609 -2.040 -0.060 N17 O6J 18 O6J O07 O1 O 0 1 N N N 47.735 -4.442 -15.601 3.165 2.327 1.051 O07 O6J 19 O6J O08 O2 O 0 1 N N N 45.514 -4.468 -15.163 2.210 1.987 -1.206 O08 O6J 20 O6J S06 S1 S 0 1 N N N 46.534 -5.231 -15.886 2.289 1.638 0.170 S06 O6J 21 O6J H1 H1 H 0 1 N N N 44.608 -10.750 -11.697 6.640 -4.296 -0.403 H1 O6J 22 O6J H2 H2 H 0 1 N N N 45.754 -10.943 -13.067 5.452 -4.278 0.923 H2 O6J 23 O6J H3 H3 H 0 1 N N N 46.368 -10.498 -11.439 4.909 -4.514 -0.756 H3 O6J 24 O6J H4 H4 H 0 1 N N N 45.155 -8.339 -11.572 6.192 -1.980 0.361 H4 O6J 25 O6J H5 H5 H 0 1 N N N 44.541 -8.785 -13.200 5.649 -2.215 -1.318 H5 O6J 26 O6J H6 H6 H 0 1 N N N 46.976 -8.990 -13.928 3.333 -2.591 -0.517 H6 O6J 27 O6J H7 H7 H 0 1 N N N 47.419 -8.238 -12.358 3.875 -2.355 1.162 H7 O6J 28 O6J H8 H8 H 0 1 N N N 47.050 -6.204 -13.223 4.615 -0.056 0.600 H8 O6J 29 O6J H9 H9 H 0 1 N N N 45.342 -6.650 -13.555 4.073 -0.292 -1.079 H9 O6J 30 O6J H10 H10 H 0 1 N N N 45.960 -7.570 -15.734 1.756 -0.667 -0.278 H10 O6J 31 O6J H11 H11 H 0 1 N N N 47.701 -7.286 -15.396 2.299 -0.431 1.401 H11 O6J 32 O6J H12 H12 H 0 1 N N N 45.459 -6.098 -19.992 0.299 1.844 -1.834 H12 O6J 33 O6J H13 H13 H 0 1 N N N 46.781 -7.458 -21.571 -1.655 0.831 -2.913 H13 O6J 34 O6J H14 H14 H 0 1 N N N 51.960 -6.828 -17.977 -3.486 -1.641 2.602 H14 O6J 35 O6J H15 H15 H 0 1 N N N 50.780 -7.633 -16.887 -3.468 0.112 2.905 H15 O6J 36 O6J H16 H16 H 0 1 N N N 51.963 -8.617 -17.815 -4.985 -0.695 2.443 H16 O6J 37 O6J H17 H17 H 0 1 N N N 48.694 -6.200 -17.186 -1.226 0.798 2.020 H17 O6J 38 O6J H18 H18 H 0 1 N N N 46.267 -4.316 -17.881 0.670 2.550 1.524 H18 O6J 39 O6J H19 H19 H 0 1 N N N 49.305 -8.735 -21.844 -4.093 -0.540 -2.277 H19 O6J 40 # # 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 O6J N14 C13 SING Y N 1 O6J N14 C15 SING Y N 2 O6J N17 C16 TRIP N N 3 O6J C12 C13 DOUB Y N 4 O6J C12 C11 SING Y N 5 O6J C16 C15 SING N N 6 O6J C13 C20 SING Y N 7 O6J C15 C18 DOUB Y N 8 O6J C11 C10 DOUB Y N 9 O6J C20 C18 SING Y N 10 O6J C20 C21 DOUB Y N 11 O6J C18 C19 SING N N 12 O6J C10 C21 SING Y N 13 O6J C10 N09 SING N N 14 O6J N09 S06 SING N N 15 O6J S06 O07 DOUB N N 16 O6J S06 C05 SING N N 17 O6J S06 O08 DOUB N N 18 O6J C05 C04 SING N N 19 O6J C04 C03 SING N N 20 O6J C03 C02 SING N N 21 O6J C02 C01 SING N N 22 O6J C01 H1 SING N N 23 O6J C01 H2 SING N N 24 O6J C01 H3 SING N N 25 O6J C02 H4 SING N N 26 O6J C02 H5 SING N N 27 O6J C03 H6 SING N N 28 O6J C03 H7 SING N N 29 O6J C04 H8 SING N N 30 O6J C04 H9 SING N N 31 O6J C05 H10 SING N N 32 O6J C05 H11 SING N N 33 O6J C11 H12 SING N N 34 O6J C12 H13 SING N N 35 O6J C19 H14 SING N N 36 O6J C19 H15 SING N N 37 O6J C19 H16 SING N N 38 O6J C21 H17 SING N N 39 O6J N09 H18 SING N N 40 O6J N14 H19 SING N N 41 # # 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 O6J SMILES ACDLabs 12.01 "c1(cc2c(cc1)nc(c2C)C#N)NS(CCCCC)(=O)=O" O6J InChI InChI 1.03 "InChI=1S/C15H19N3O2S/c1-3-4-5-8-21(19,20)18-12-6-7-14-13(9-12)11(2)15(10-16)17-14/h6-7,9,17-18H,3-5,8H2,1-2H3" O6J InChIKey InChI 1.03 YSEFPNYCRCSWGW-UHFFFAOYSA-N O6J SMILES_CANONICAL CACTVS 3.385 "CCCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1" O6J SMILES CACTVS 3.385 "CCCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1" O6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C" O6J SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCS(=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 O6J "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-cyano-3-methyl-1H-indol-5-yl)pentane-1-sulfonamide" O6J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(2-cyano-3-methyl-1~{H}-indol-5-yl)pentane-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 O6J "Create component" 2019-06-12 RCSB O6J "Initial release" 2020-04-01 RCSB ##