data_LKD # _chem_comp.id LKD _chem_comp.name "3-chloro-4,7-difluoro-N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}-N-[trans-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H28 Cl F2 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 2019-02-27 _chem_comp.pdbx_modified_date 2019-06-28 _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 556.066 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LKD _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 6O3C _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 LKD C10 C1 C 0 1 N N N -7.058 13.466 17.577 1.737 -3.102 0.570 C10 LKD 1 LKD C13 C2 C 0 1 N N N -7.770 14.709 17.188 0.643 -2.615 -0.382 C13 LKD 2 LKD C15 C3 C 0 1 N N N -5.935 18.257 19.723 -1.193 1.297 0.936 C15 LKD 3 LKD C17 C4 C 0 1 Y N N -4.431 20.249 20.643 -3.537 0.958 0.183 C17 LKD 4 LKD C20 C5 C 0 1 Y N N -4.541 21.815 18.925 -3.914 -1.272 -0.391 C20 LKD 5 LKD C21 C6 C 0 1 Y N N -4.285 22.941 18.276 -4.708 -2.336 -0.839 C21 LKD 6 LKD C24 C7 C 0 1 Y N N -2.949 23.717 20.015 -6.576 -0.852 -1.070 C24 LKD 7 LKD C01 C8 C 0 1 N N N -2.360 15.490 19.724 0.487 4.649 -0.939 C01 LKD 8 LKD C03 C9 C 0 1 Y N N -2.572 17.602 18.987 1.804 2.851 -0.112 C03 LKD 9 LKD C04 C10 C 0 1 Y N N -3.252 18.330 18.057 2.043 1.807 0.772 C04 LKD 10 LKD C05 C11 C 0 1 N N N -4.676 17.873 17.579 1.050 1.504 1.865 C05 LKD 11 LKD C07 C12 C 0 1 N N N -6.288 16.083 18.576 0.102 -0.751 1.191 C07 LKD 12 LKD C08 C13 C 0 1 N N N -5.331 14.964 18.728 1.196 -1.238 2.144 C08 LKD 13 LKD C09 C14 C 0 1 N N N -6.062 13.641 18.696 1.352 -2.754 2.010 C09 LKD 14 LKD C12 C15 C 0 1 N N N -8.740 11.929 17.022 2.788 -4.898 -0.667 C12 LKD 15 LKD C14 C16 C 0 1 N N N -6.930 15.950 17.242 0.488 -1.099 -0.248 C14 LKD 16 LKD C16 C17 C 0 1 Y N N -5.261 19.612 19.716 -2.311 0.487 0.440 C16 LKD 17 LKD C19 C18 C 0 1 Y N N -4.011 21.579 20.131 -4.465 0.010 -0.280 C19 LKD 18 LKD C23 C19 C 0 1 Y N N -3.508 23.917 18.788 -6.026 -2.124 -1.171 C23 LKD 19 LKD C25 C20 C 0 1 Y N N -3.181 22.578 20.678 -5.826 0.197 -0.633 C25 LKD 20 LKD C29 C21 C 0 1 Y N N -2.657 19.454 17.518 3.187 1.048 0.651 C29 LKD 21 LKD C30 C22 C 0 1 Y N N -1.393 19.825 17.925 4.105 1.329 -0.360 C30 LKD 22 LKD C31 C23 C 0 1 Y N N -0.900 21.133 17.325 5.336 0.513 -0.493 C31 LKD 23 LKD C32 C24 C 0 1 Y N N -1.464 21.615 16.199 5.594 -0.547 0.381 C32 LKD 24 LKD C33 C25 C 0 1 Y N N -1.032 22.842 15.752 6.752 -1.280 0.221 C33 LKD 25 LKD C35 C26 C 0 1 Y N N 0.320 23.141 17.476 7.400 -0.004 -1.589 C35 LKD 26 LKD C36 C27 C 0 1 Y N N -0.021 21.923 18.008 6.268 0.780 -1.501 C36 LKD 27 LKD C37 C28 C 0 1 Y N N -0.742 19.111 18.902 3.862 2.378 -1.246 C37 LKD 28 LKD C38 C29 C 0 1 Y N N -1.334 17.959 19.429 2.716 3.133 -1.120 C38 LKD 29 LKD F22 F1 F 0 1 N N N -4.868 23.029 17.105 -4.179 -3.575 -0.940 F22 LKD 30 LKD F26 F2 F 0 1 N N N -2.567 22.540 21.856 -6.381 1.424 -0.536 F26 LKD 31 LKD N06 N1 N 0 1 N N N -5.609 17.388 18.625 -0.047 0.701 1.320 N06 LKD 32 LKD N11 N2 N 0 1 N N N -8.083 12.585 18.087 1.887 -4.557 0.441 N11 LKD 33 LKD N34 N3 N 0 1 Y N N -0.172 23.568 16.388 7.608 -0.992 -0.740 N34 LKD 34 LKD O02 O1 O 0 1 N N N -3.236 16.512 19.453 0.673 3.594 0.007 O02 LKD 35 LKD O28 O2 O 0 1 N N N -6.682 17.874 20.537 -1.300 2.507 1.001 O28 LKD 36 LKD S27 S1 S 0 1 Y N N -5.462 20.572 18.429 -2.226 -1.234 0.104 S27 LKD 37 LKD CL18 CL1 CL 0 0 N N N -3.997 19.520 22.139 -3.955 2.627 0.412 CL18 LKD 38 LKD H1 H1 H 0 1 N N N -6.562 13.022 16.701 2.680 -2.616 0.319 H1 LKD 39 LKD H2 H2 H 0 1 N N N -8.624 14.843 17.868 0.918 -2.863 -1.408 H2 LKD 40 LKD H3 H3 H 0 1 N N N -8.137 14.587 16.158 -0.299 -3.101 -0.131 H3 LKD 41 LKD H4 H4 H 0 1 N N N -2.319 24.478 20.452 -7.611 -0.694 -1.336 H4 LKD 42 LKD H5 H5 H 0 1 N N N -2.917 14.619 20.099 1.312 5.357 -0.860 H5 LKD 43 LKD H6 H6 H 0 1 N N N -1.823 15.214 18.804 0.461 4.233 -1.946 H6 LKD 44 LKD H7 H7 H 0 1 N N N -1.637 15.819 20.485 -0.452 5.161 -0.732 H7 LKD 45 LKD H8 H8 H 0 1 N N N -5.151 18.731 17.081 1.546 0.949 2.662 H8 LKD 46 LKD H9 H9 H 0 1 N N N -4.538 17.058 16.853 0.653 2.437 2.265 H9 LKD 47 LKD H10 H10 H 0 1 N N N -7.054 16.029 19.364 -0.841 -1.237 1.442 H10 LKD 48 LKD H11 H11 H 0 1 N N N -4.602 14.996 17.905 2.139 -0.752 1.893 H11 LKD 49 LKD H12 H12 H 0 1 N N N -4.805 15.065 19.689 0.922 -0.990 3.169 H12 LKD 50 LKD H13 H13 H 0 1 N N N -6.602 13.531 19.648 0.409 -3.240 2.260 H13 LKD 51 LKD H14 H14 H 0 1 N N N -5.311 12.843 18.606 2.131 -3.101 2.688 H14 LKD 52 LKD H15 H15 H 0 1 N N N -9.517 11.262 17.425 2.881 -5.982 -0.740 H15 LKD 53 LKD H16 H16 H 0 1 N N N -9.205 12.676 16.362 2.383 -4.504 -1.599 H16 LKD 54 LKD H17 H17 H 0 1 N N N -8.010 11.338 16.450 3.770 -4.461 -0.484 H17 LKD 55 LKD H18 H18 H 0 1 N N N -6.150 15.894 16.468 1.431 -0.613 -0.499 H18 LKD 56 LKD H19 H19 H 0 1 N N N -7.567 16.827 17.057 -0.291 -0.752 -0.927 H19 LKD 57 LKD H20 H20 H 0 1 N N N -3.333 24.832 18.241 -6.634 -2.947 -1.516 H20 LKD 58 LKD H21 H21 H 0 1 N N N -3.181 20.041 16.779 3.373 0.236 1.339 H21 LKD 59 LKD H22 H22 H 0 1 N N N -2.224 21.060 15.669 4.898 -0.788 1.171 H22 LKD 60 LKD H23 H23 H 0 1 N N N -1.432 23.218 14.822 6.960 -2.100 0.892 H23 LKD 61 LKD H24 H24 H 0 1 N N N 1.033 23.758 18.003 8.126 0.194 -2.365 H24 LKD 62 LKD H25 H25 H 0 1 N N N 0.398 21.596 18.948 6.104 1.587 -2.200 H25 LKD 63 LKD H26 H26 H 0 1 N N N 0.223 19.438 19.261 4.571 2.598 -2.030 H26 LKD 64 LKD H27 H27 H 0 1 N N N -0.821 17.365 20.171 2.525 3.943 -1.809 H27 LKD 65 LKD H28 H28 H 0 1 N N N -8.749 13.120 18.606 0.989 -5.004 0.328 H28 LKD 66 # # 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 LKD C33 C32 DOUB Y N 1 LKD C33 N34 SING Y N 2 LKD C32 C31 SING Y N 3 LKD N34 C35 DOUB Y N 4 LKD C12 N11 SING N N 5 LKD F22 C21 SING N N 6 LKD C13 C14 SING N N 7 LKD C13 C10 SING N N 8 LKD C14 C07 SING N N 9 LKD C31 C30 SING N N 10 LKD C31 C36 DOUB Y N 11 LKD C35 C36 SING Y N 12 LKD C29 C30 DOUB Y N 13 LKD C29 C04 SING Y N 14 LKD C10 N11 SING N N 15 LKD C10 C09 SING N N 16 LKD C05 C04 SING N N 17 LKD C05 N06 SING N N 18 LKD C30 C37 SING Y N 19 LKD C04 C03 DOUB Y N 20 LKD C21 C23 DOUB Y N 21 LKD C21 C20 SING Y N 22 LKD S27 C20 SING Y N 23 LKD S27 C16 SING Y N 24 LKD C07 N06 SING N N 25 LKD C07 C08 SING N N 26 LKD N06 C15 SING N N 27 LKD C09 C08 SING N N 28 LKD C23 C24 SING Y N 29 LKD C37 C38 DOUB Y N 30 LKD C20 C19 DOUB Y N 31 LKD C03 C38 SING Y N 32 LKD C03 O02 SING N N 33 LKD O02 C01 SING N N 34 LKD C16 C15 SING N N 35 LKD C16 C17 DOUB Y N 36 LKD C15 O28 DOUB N N 37 LKD C24 C25 DOUB Y N 38 LKD C19 C17 SING Y N 39 LKD C19 C25 SING Y N 40 LKD C17 CL18 SING N N 41 LKD C25 F26 SING N N 42 LKD C10 H1 SING N N 43 LKD C13 H2 SING N N 44 LKD C13 H3 SING N N 45 LKD C24 H4 SING N N 46 LKD C01 H5 SING N N 47 LKD C01 H6 SING N N 48 LKD C01 H7 SING N N 49 LKD C05 H8 SING N N 50 LKD C05 H9 SING N N 51 LKD C07 H10 SING N N 52 LKD C08 H11 SING N N 53 LKD C08 H12 SING N N 54 LKD C09 H13 SING N N 55 LKD C09 H14 SING N N 56 LKD C12 H15 SING N N 57 LKD C12 H16 SING N N 58 LKD C12 H17 SING N N 59 LKD C14 H18 SING N N 60 LKD C14 H19 SING N N 61 LKD C23 H20 SING N N 62 LKD C29 H21 SING N N 63 LKD C32 H22 SING N N 64 LKD C33 H23 SING N N 65 LKD C35 H24 SING N N 66 LKD C36 H25 SING N N 67 LKD C37 H26 SING N N 68 LKD C38 H27 SING N N 69 LKD N11 H28 SING N N 70 # # 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 LKD SMILES ACDLabs 12.01 "C5(NC)CCC(N(C(=O)c2c(Cl)c1c(c(ccc1F)F)s2)Cc3c(ccc(c3)c4ccncc4)OC)CC5" LKD InChI InChI 1.03 "InChI=1S/C29H28ClF2N3O2S/c1-33-20-4-6-21(7-5-20)35(29(36)28-26(30)25-22(31)8-9-23(32)27(25)38-28)16-19-15-18(3-10-24(19)37-2)17-11-13-34-14-12-17/h3,8-15,20-21,33H,4-7,16H2,1-2H3/t20-,21-" LKD InChIKey InChI 1.03 YVIFQUJDZSAFKG-MEMLXQNLSA-N LKD SMILES_CANONICAL CACTVS 3.385 "CN[C@H]1CC[C@@H](CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl" LKD SMILES CACTVS 3.385 "CN[CH]1CC[CH](CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl" LKD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC1CCC(CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4c(c5c(ccc(c5s4)F)F)Cl" LKD SMILES "OpenEye OEToolkits" 2.0.7 "CNC1CCC(CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4c(c5c(ccc(c5s4)F)F)Cl" # # 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 LKD "SYSTEMATIC NAME" ACDLabs 12.01 "3-chloro-4,7-difluoro-N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}-N-[trans-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide" LKD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-chloranyl-4,7-bis(fluoranyl)-~{N}-[(2-methoxy-5-pyridin-4-yl-phenyl)methyl]-~{N}-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LKD "Create component" 2019-02-27 RCSB LKD "Initial release" 2019-07-03 RCSB ##