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 
# 
