data_4CX # _chem_comp.id 4CX _chem_comp.name "N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H27 F3 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-02 _chem_comp.pdbx_modified_date 2018-02-02 _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 528.586 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4CX _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 4YF7 _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 4CX N1 N1 N 0 1 N N N 27.264 -3.382 -12.305 -1.236 2.610 -0.702 N1 4CX 1 4CX C4 C1 C 0 1 Y N N 24.984 1.673 -12.338 -6.196 0.307 1.183 C4 4CX 2 4CX C5 C2 C 0 1 Y N N 25.560 0.715 -11.509 -5.192 1.238 0.997 C5 4CX 3 4CX C6 C3 C 0 1 Y N N 26.476 -0.194 -12.035 -4.794 1.581 -0.282 C6 4CX 4 4CX C7 C4 C 0 1 N N N 27.107 -1.264 -11.145 -3.700 2.597 -0.484 C7 4CX 5 4CX C8 C5 C 0 1 N N N 26.473 -2.606 -11.553 -2.366 1.897 -0.528 C8 4CX 6 4CX C10 C6 C 0 1 Y N N 26.031 -5.446 -12.143 0.145 0.681 -1.146 C10 4CX 7 4CX C13 C7 C 0 1 Y N N 25.966 -8.374 -14.369 3.794 0.038 -0.516 C13 4CX 8 4CX C15 C8 C 0 1 Y N N 26.370 -10.751 -14.222 5.620 -1.039 -1.655 C15 4CX 9 4CX C17 C9 C 0 1 N N N 25.111 -12.463 -15.524 7.608 -1.913 -0.416 C17 4CX 10 4CX C20 C10 C 0 1 N N N 24.241 -14.651 -14.590 6.656 -4.049 -1.298 C20 4CX 11 4CX C21 C11 C 0 1 Y N N 24.669 -9.927 -15.693 5.677 -0.787 0.737 C21 4CX 12 4CX C22 C12 C 0 1 Y N N 24.957 -8.611 -15.303 4.437 -0.153 0.702 C22 4CX 13 4CX C24 C13 C 0 1 Y N N 27.222 -6.259 -14.555 2.332 2.006 -0.063 C24 4CX 14 4CX C26 C14 C 0 1 N N N 27.888 -6.657 -15.885 3.521 2.721 0.524 C26 4CX 15 4CX C28 C15 C 0 1 Y N N 26.227 0.804 -14.217 -6.404 0.059 -1.190 C28 4CX 16 4CX C18 C16 C 0 1 N N N 24.371 -13.146 -14.362 7.411 -3.404 -0.134 C18 4CX 17 4CX C19 C17 C 0 1 N N N 23.001 -12.508 -14.113 8.775 -4.078 0.025 C19 4CX 18 4CX C16 C18 C 0 1 Y N N 25.375 -11.001 -15.159 6.267 -1.227 -0.451 C16 4CX 19 4CX C23 C19 C 0 1 N N N 23.648 -10.220 -16.652 6.347 -0.987 1.988 C23 4CX 20 4CX N2 N2 N 0 1 N N N 22.823 -10.394 -17.421 6.878 -1.146 2.979 N2 4CX 21 4CX C14 C20 C 0 1 Y N N 26.664 -9.450 -13.828 4.390 -0.411 -1.694 C14 4CX 22 4CX C12 C21 C 0 1 Y N N 26.310 -7.101 -13.909 2.473 0.712 -0.562 C12 4CX 23 4CX C25 C22 C 0 1 Y N N 27.507 -5.013 -13.985 1.105 2.632 -0.112 C25 4CX 24 4CX F2 F1 F 0 1 N N N 26.955 -6.751 -16.832 4.576 2.704 -0.395 F2 4CX 25 4CX F3 F2 F 0 1 N N N 28.510 -7.822 -15.753 3.173 4.046 0.810 F3 4CX 26 4CX F1 F3 F 0 1 N N N 28.766 -5.731 -16.264 3.918 2.078 1.701 F1 4CX 27 4CX C11 C23 C 0 1 Y N N 25.735 -6.687 -12.704 1.371 0.052 -1.105 C11 4CX 28 4CX C9 C24 C 0 1 Y N N 26.920 -4.589 -12.792 0.007 1.973 -0.653 C9 4CX 29 4CX O3 O1 O 0 1 N N N 25.321 -2.876 -11.218 -2.310 0.691 -0.408 O3 4CX 30 4CX C27 C25 C 0 1 Y N N 26.803 -0.153 -13.386 -5.400 0.991 -1.375 C27 4CX 31 4CX C3 C26 C 0 1 Y N N 25.323 1.722 -13.691 -6.798 -0.287 0.089 C3 4CX 32 4CX S S1 S 0 1 N N N 24.583 2.914 -14.735 -8.078 -1.475 0.326 S 4CX 33 4CX O1 O2 O 0 1 N N N 24.416 4.212 -13.997 -8.633 -1.145 1.591 O1 4CX 34 4CX O2 O3 O 0 1 N N N 25.417 3.125 -15.971 -8.857 -1.392 -0.860 O2 4CX 35 4CX C2 C27 C 0 1 N N N 22.939 2.275 -15.222 -7.210 -3.066 0.407 C2 4CX 36 4CX C1 C28 C 0 1 N N N 23.047 0.848 -15.763 -8.225 -4.191 0.613 C1 4CX 37 4CX H1 H1 H 0 1 N N N 28.178 -3.039 -12.521 -1.286 3.565 -0.865 H1 4CX 38 4CX H2 H2 H 0 1 N N N 24.274 2.379 -11.934 -6.507 0.040 2.182 H2 4CX 39 4CX H3 H3 H 0 1 N N N 25.298 0.676 -10.462 -4.718 1.699 1.852 H3 4CX 40 4CX H4 H4 H 0 1 N N N 28.195 -1.295 -11.302 -3.864 3.126 -1.423 H4 4CX 41 4CX H5 H5 H 0 1 N N N 26.895 -1.051 -10.087 -3.709 3.310 0.341 H5 4CX 42 4CX H6 H6 H 0 1 N N N 25.574 -5.149 -11.210 -0.709 0.170 -1.567 H6 4CX 43 4CX H7 H7 H 0 1 N N N 26.921 -11.576 -13.795 6.076 -1.385 -2.571 H7 4CX 44 4CX H8 H8 H 0 1 N N N 24.493 -12.510 -16.433 8.222 -1.473 0.369 H8 4CX 45 4CX H9 H9 H 0 1 N N N 26.067 -12.976 -15.704 8.105 -1.789 -1.378 H9 4CX 46 4CX H10 H10 H 0 1 N N N 23.708 -15.106 -13.742 5.684 -3.569 -1.411 H10 4CX 47 4CX H11 H11 H 0 1 N N N 23.678 -14.834 -15.517 7.231 -3.926 -2.216 H11 4CX 48 4CX H12 H12 H 0 1 N N N 25.243 -15.097 -14.675 6.516 -5.111 -1.097 H12 4CX 49 4CX H13 H13 H 0 1 N N N 24.401 -7.786 -15.723 3.977 0.190 1.617 H13 4CX 50 4CX H14 H14 H 0 1 N N N 26.481 0.834 -15.266 -6.875 -0.405 -2.044 H14 4CX 51 4CX H15 H15 H 0 1 N N N 24.975 -12.999 -13.454 6.836 -3.527 0.784 H15 4CX 52 4CX H16 H16 H 0 1 N N N 22.503 -13.022 -13.277 9.313 -3.619 0.855 H16 4CX 53 4CX H17 H17 H 0 1 N N N 23.132 -11.445 -13.864 8.635 -5.140 0.226 H17 4CX 54 4CX H18 H18 H 0 1 N N N 22.384 -12.599 -15.019 9.350 -3.955 -0.893 H18 4CX 55 4CX H19 H19 H 0 1 N N N 27.439 -9.273 -13.097 3.889 -0.267 -2.640 H19 4CX 56 4CX H20 H20 H 0 1 N N N 28.205 -4.358 -14.485 0.995 3.635 0.275 H20 4CX 57 4CX H21 H21 H 0 1 N N N 25.045 -7.344 -12.196 1.478 -0.950 -1.492 H21 4CX 58 4CX H22 H22 H 0 1 N N N 27.506 -0.866 -13.792 -5.093 1.262 -2.374 H22 4CX 59 4CX H23 H23 H 0 1 N N N 22.516 2.925 -16.002 -6.667 -3.232 -0.524 H23 4CX 60 4CX H24 H24 H 0 1 N N N 22.277 2.278 -14.344 -6.507 -3.054 1.240 H24 4CX 61 4CX H25 H25 H 0 1 N N N 22.048 0.487 -16.048 -7.703 -5.147 0.662 H25 4CX 62 4CX H26 H26 H 0 1 N N N 23.705 0.839 -16.644 -8.768 -4.025 1.544 H26 4CX 63 4CX H27 H27 H 0 1 N N N 23.466 0.192 -14.986 -8.928 -4.203 -0.220 H27 4CX 64 # 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 4CX N2 C23 TRIP N N 1 4CX F2 C26 SING N N 2 4CX C23 C21 SING N N 3 4CX F1 C26 SING N N 4 4CX O2 S DOUB N N 5 4CX C26 F3 SING N N 6 4CX C26 C24 SING N N 7 4CX C1 C2 SING N N 8 4CX C21 C22 DOUB Y N 9 4CX C21 C16 SING Y N 10 4CX C17 C16 SING N N 11 4CX C17 C18 SING N N 12 4CX C22 C13 SING Y N 13 4CX C2 S SING N N 14 4CX C16 C15 DOUB Y N 15 4CX S O1 DOUB N N 16 4CX S C3 SING N N 17 4CX C20 C18 SING N N 18 4CX C24 C25 DOUB Y N 19 4CX C24 C12 SING Y N 20 4CX C13 C12 SING N N 21 4CX C13 C14 DOUB Y N 22 4CX C18 C19 SING N N 23 4CX C15 C14 SING Y N 24 4CX C28 C3 DOUB Y N 25 4CX C28 C27 SING Y N 26 4CX C25 C9 SING Y N 27 4CX C12 C11 DOUB Y N 28 4CX C3 C4 SING Y N 29 4CX C27 C6 DOUB Y N 30 4CX C9 N1 SING N N 31 4CX C9 C10 DOUB Y N 32 4CX C11 C10 SING Y N 33 4CX C4 C5 DOUB Y N 34 4CX N1 C8 SING N N 35 4CX C6 C5 SING Y N 36 4CX C6 C7 SING N N 37 4CX C8 O3 DOUB N N 38 4CX C8 C7 SING N N 39 4CX N1 H1 SING N N 40 4CX C4 H2 SING N N 41 4CX C5 H3 SING N N 42 4CX C7 H4 SING N N 43 4CX C7 H5 SING N N 44 4CX C10 H6 SING N N 45 4CX C15 H7 SING N N 46 4CX C17 H8 SING N N 47 4CX C17 H9 SING N N 48 4CX C20 H10 SING N N 49 4CX C20 H11 SING N N 50 4CX C20 H12 SING N N 51 4CX C22 H13 SING N N 52 4CX C28 H14 SING N N 53 4CX C18 H15 SING N N 54 4CX C19 H16 SING N N 55 4CX C19 H17 SING N N 56 4CX C19 H18 SING N N 57 4CX C14 H19 SING N N 58 4CX C25 H20 SING N N 59 4CX C11 H21 SING N N 60 4CX C27 H22 SING N N 61 4CX C2 H23 SING N N 62 4CX C2 H24 SING N N 63 4CX C1 H25 SING N N 64 4CX C1 H26 SING N N 65 4CX C1 H27 SING N N 66 # 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 4CX SMILES ACDLabs 12.01 "N(C(Cc1ccc(cc1)S(=O)(=O)CC)=O)c3ccc(c2ccc(CC(C)C)c(c2)C#N)c(c3)C(F)(F)F" 4CX InChI InChI 1.03 "InChI=1S/C28H27F3N2O3S/c1-4-37(35,36)24-10-5-19(6-11-24)14-27(34)33-23-9-12-25(26(16-23)28(29,30)31)21-8-7-20(13-18(2)3)22(15-21)17-32/h5-12,15-16,18H,4,13-14H2,1-3H3,(H,33,34)" 4CX InChIKey InChI 1.03 IDDOTRDVQFMFJR-UHFFFAOYSA-N 4CX SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(c3ccc(CC(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1" 4CX SMILES CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(c3ccc(CC(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1" 4CX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(c(c2)C(F)(F)F)c3ccc(c(c3)C#N)CC(C)C" 4CX SMILES "OpenEye OEToolkits" 1.9.2 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(c(c2)C(F)(F)F)c3ccc(c(c3)C#N)CC(C)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 4CX "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide" 4CX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[4-[3-cyano-4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)phenyl]-2-(4-ethylsulfonylphenyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4CX "Create component" 2015-03-02 RCSB 4CX "Initial release" 2018-02-07 RCSB #