data_8KP # _chem_comp.id 8KP _chem_comp.name "N-(4-cyano-3-ethyl-5-methylphenyl)-1-(4-methylphenyl)methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-11 _chem_comp.pdbx_modified_date 2017-11-24 _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 328.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8KP _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 5UR5 _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 8KP CAT C1 C 0 1 N N N -2.921 -8.289 -20.396 5.710 1.354 1.272 CAT 8KP 1 8KP CAS C2 C 0 1 N N N -1.557 -8.963 -20.436 4.497 0.655 1.889 CAS 8KP 2 8KP CAO C3 C 0 1 Y N N -1.696 -10.348 -20.621 3.487 0.359 0.811 CAO 8KP 3 8KP CAK C4 C 0 1 Y N N -1.705 -11.228 -19.524 2.451 1.234 0.577 CAK 8KP 4 8KP CAN C5 C 0 1 Y N N -1.805 -10.852 -21.919 3.604 -0.804 0.043 CAN 8KP 5 8KP CAQ C6 C 0 1 N N N -1.788 -9.940 -23.055 4.683 -1.715 0.279 CAQ 8KP 6 8KP NAR N1 N 0 1 N N N -1.779 -9.196 -23.978 5.540 -2.437 0.467 NAR 8KP 7 8KP CAM C7 C 0 1 Y N N -1.922 -12.228 -22.122 2.664 -1.076 -0.956 CAM 8KP 8 8KP CAP C8 C 0 1 N N N -2.034 -12.753 -23.420 2.786 -2.328 -1.786 CAP 8KP 9 8KP CAL C9 C 0 1 Y N N -1.930 -13.091 -21.027 1.627 -0.198 -1.180 CAL 8KP 10 8KP CAJ C10 C 0 1 Y N N -1.820 -12.611 -19.719 1.517 0.961 -0.418 CAJ 8KP 11 8KP NAI N2 N 0 1 N N N -1.851 -13.526 -18.721 0.468 1.845 -0.648 NAI 8KP 12 8KP SAH S1 S 0 1 N N N -0.982 -13.362 -17.273 -1.072 1.270 -0.845 SAH 8KP 13 8KP OAU O1 O 0 1 N N N -1.123 -11.960 -16.706 -1.854 2.433 -1.080 OAU 8KP 14 8KP OAV O2 O 0 1 N N N -1.507 -14.394 -16.271 -0.945 0.261 -1.838 OAV 8KP 15 8KP CAG C11 C 0 1 N N N 0.798 -13.703 -17.585 -1.491 0.535 0.759 CAG 8KP 16 8KP CAE C12 C 0 1 Y N N 1.327 -12.779 -18.500 -2.887 -0.031 0.705 CAE 8KP 17 8KP CAD C13 C 0 1 Y N N 1.337 -13.055 -19.869 -3.967 0.763 1.041 CAD 8KP 18 8KP CAC C14 C 0 1 Y N N 1.865 -12.129 -20.771 -5.248 0.246 0.985 CAC 8KP 19 8KP CAB C15 C 0 1 Y N N 2.402 -10.928 -20.300 -5.448 -1.064 0.594 CAB 8KP 20 8KP CAW C16 C 0 1 N N N 2.941 -9.981 -21.179 -6.845 -1.628 0.533 CAW 8KP 21 8KP CAA C17 C 0 1 Y N N 2.399 -10.662 -18.941 -4.368 -1.858 0.256 CAA 8KP 22 8KP CAF C18 C 0 1 Y N N 1.869 -11.583 -18.039 -3.087 -1.341 0.312 CAF 8KP 23 8KP H1 H1 H 0 1 N N N -2.791 -7.206 -20.251 6.441 1.569 2.052 H1 8KP 24 8KP H2 H2 H 0 1 N N N -3.448 -8.471 -21.344 6.161 0.705 0.521 H2 8KP 25 8KP H3 H3 H 0 1 N N N -3.510 -8.703 -19.564 5.394 2.286 0.804 H3 8KP 26 8KP H4 H4 H 0 1 N N N -1.033 -8.776 -19.487 4.814 -0.277 2.357 H4 8KP 27 8KP H5 H5 H 0 1 N N N -0.971 -8.544 -21.267 4.047 1.305 2.640 H5 8KP 28 8KP H6 H6 H 0 1 N N N -1.622 -10.834 -18.522 2.362 2.134 1.167 H6 8KP 29 8KP H7 H7 H 0 1 N N N -1.031 -12.970 -23.816 2.238 -3.138 -1.304 H7 8KP 30 8KP H8 H8 H 0 1 N N N -2.625 -13.680 -23.391 2.372 -2.148 -2.778 H8 8KP 31 8KP H9 H9 H 0 1 N N N -2.534 -12.020 -24.070 3.837 -2.603 -1.875 H9 8KP 32 8KP H10 H10 H 0 1 N N N -2.023 -14.154 -21.193 0.901 -0.407 -1.952 H10 8KP 33 8KP H11 H11 H 0 1 N N N -2.812 -13.608 -18.455 0.638 2.799 -0.692 H11 8KP 34 8KP H12 H12 H 0 1 N N N 0.905 -14.718 -17.994 -0.784 -0.263 0.989 H12 8KP 35 8KP H13 H13 H 0 1 N N N 1.351 -13.630 -16.637 -1.439 1.300 1.534 H13 8KP 36 8KP H14 H14 H 0 1 N N N 0.934 -13.989 -20.232 -3.811 1.787 1.347 H14 8KP 37 8KP H15 H15 H 0 1 N N N 1.858 -12.341 -21.830 -6.093 0.866 1.249 H15 8KP 38 8KP H16 H16 H 0 1 N N N 2.152 -9.284 -21.497 -7.262 -1.459 -0.459 H16 8KP 39 8KP H17 H17 H 0 1 N N N 3.740 -9.422 -20.670 -6.814 -2.698 0.737 H17 8KP 40 8KP H18 H18 H 0 1 N N N 3.355 -10.493 -22.060 -7.468 -1.134 1.278 H18 8KP 41 8KP H19 H19 H 0 1 N N N 2.811 -9.733 -18.577 -4.524 -2.881 -0.051 H19 8KP 42 8KP H20 H20 H 0 1 N N N 1.879 -11.368 -16.981 -2.243 -1.960 0.046 H20 8KP 43 # 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 8KP NAR CAQ TRIP N N 1 8KP CAP CAM SING N N 2 8KP CAQ CAN SING N N 3 8KP CAM CAN DOUB Y N 4 8KP CAM CAL SING Y N 5 8KP CAN CAO SING Y N 6 8KP CAW CAB SING N N 7 8KP CAL CAJ DOUB Y N 8 8KP CAC CAB DOUB Y N 9 8KP CAC CAD SING Y N 10 8KP CAO CAS SING N N 11 8KP CAO CAK DOUB Y N 12 8KP CAS CAT SING N N 13 8KP CAB CAA SING Y N 14 8KP CAD CAE DOUB Y N 15 8KP CAJ CAK SING Y N 16 8KP CAJ NAI SING N N 17 8KP CAA CAF DOUB Y N 18 8KP NAI SAH SING N N 19 8KP CAE CAF SING Y N 20 8KP CAE CAG SING N N 21 8KP CAG SAH SING N N 22 8KP SAH OAU DOUB N N 23 8KP SAH OAV DOUB N N 24 8KP CAT H1 SING N N 25 8KP CAT H2 SING N N 26 8KP CAT H3 SING N N 27 8KP CAS H4 SING N N 28 8KP CAS H5 SING N N 29 8KP CAK H6 SING N N 30 8KP CAP H7 SING N N 31 8KP CAP H8 SING N N 32 8KP CAP H9 SING N N 33 8KP CAL H10 SING N N 34 8KP NAI H11 SING N N 35 8KP CAG H12 SING N N 36 8KP CAG H13 SING N N 37 8KP CAD H14 SING N N 38 8KP CAC H15 SING N N 39 8KP CAW H16 SING N N 40 8KP CAW H17 SING N N 41 8KP CAW H18 SING N N 42 8KP CAA H19 SING N N 43 8KP CAF H20 SING N N 44 # 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 8KP SMILES ACDLabs 12.01 "CCc1cc(cc(c1C#N)C)NS(=O)(=O)Cc2ccc(cc2)C" 8KP InChI InChI 1.03 "InChI=1S/C18H20N2O2S/c1-4-16-10-17(9-14(3)18(16)11-19)20-23(21,22)12-15-7-5-13(2)6-8-15/h5-10,20H,4,12H2,1-3H3" 8KP InChIKey InChI 1.03 JJJGFSNVNAZOCI-UHFFFAOYSA-N 8KP SMILES_CANONICAL CACTVS 3.385 "CCc1cc(N[S](=O)(=O)Cc2ccc(C)cc2)cc(C)c1C#N" 8KP SMILES CACTVS 3.385 "CCc1cc(N[S](=O)(=O)Cc2ccc(C)cc2)cc(C)c1C#N" 8KP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1cc(cc(c1C#N)C)NS(=O)(=O)Cc2ccc(cc2)C" 8KP SMILES "OpenEye OEToolkits" 2.0.6 "CCc1cc(cc(c1C#N)C)NS(=O)(=O)Cc2ccc(cc2)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 8KP "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-cyano-3-ethyl-5-methylphenyl)-1-(4-methylphenyl)methanesulfonamide" 8KP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(4-cyano-3-ethyl-5-methyl-phenyl)-1-(4-methylphenyl)methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8KP "Create component" 2017-02-11 RCSB 8KP "Initial release" 2017-11-29 RCSB #