data_K8M # _chem_comp.id K8M _chem_comp.name "(3R)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-fluoro-5-(pyridin-4-yl)benzene-1-carbonyl]piperidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H19 Cl F3 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-08 _chem_comp.pdbx_modified_date 2019-07-05 _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 473.875 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K8M _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 6N0K _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 K8M C10 C1 C 0 1 Y N N 18.135 -10.308 -11.245 -5.564 1.615 1.014 C10 K8M 1 K8M C17 C2 C 0 1 Y N N 13.676 -17.753 -6.823 3.368 -1.527 1.343 C17 K8M 2 K8M C20 C3 C 0 1 Y N N 11.627 -18.161 -5.630 5.543 -0.794 0.649 C20 K8M 3 K8M C21 C4 C 0 1 Y N N 11.297 -16.814 -5.708 5.025 0.460 0.329 C21 K8M 4 K8M C22 C5 C 0 1 Y N N 9.986 -16.290 -5.105 5.917 1.516 -0.212 C22 K8M 5 K8M C24 C6 C 0 1 Y N N 8.394 -14.525 -4.747 6.282 3.733 -1.035 C24 K8M 6 K8M C26 C7 C 0 1 Y N N 7.977 -16.606 -3.829 8.073 2.283 -0.914 C26 K8M 7 K8M C28 C8 C 0 1 Y N N 12.168 -15.942 -6.353 3.674 0.724 0.527 C28 K8M 8 K8M C02 C9 C 0 1 N N N 16.785 -11.295 -8.717 -3.088 -0.612 -0.349 C02 K8M 9 K8M C04 C10 C 0 1 Y N N 18.213 -11.641 -10.858 -4.986 0.754 0.090 C04 K8M 10 K8M C05 C11 C 0 1 Y N N 18.997 -12.512 -11.604 -5.784 0.093 -0.833 C05 K8M 11 K8M C06 C12 C 0 1 Y N N 19.725 -12.037 -12.693 -7.151 0.292 -0.831 C06 K8M 12 K8M C07 C13 C 0 1 Y N N 19.654 -10.691 -13.031 -7.725 1.150 0.091 C07 K8M 13 K8M C09 C14 C 0 1 Y N N 18.857 -9.822 -12.313 -6.932 1.806 1.016 C09 K8M 14 K8M C11 C15 C 0 1 N N R 15.812 -11.944 -7.688 -1.595 -0.784 -0.462 C11 K8M 15 K8M C12 C16 C 0 1 N N N 15.591 -13.384 -8.147 -0.953 -0.597 0.916 C12 K8M 16 K8M C14 C17 C 0 1 N N N 14.346 -15.501 -7.627 1.401 -0.003 1.233 C14 K8M 17 K8M C16 C18 C 0 1 Y N N 13.360 -16.413 -6.887 2.841 -0.273 1.031 C16 K8M 18 K8M C18 C19 C 0 1 Y N N 12.817 -18.622 -6.188 4.714 -1.780 1.153 C18 K8M 19 K8M C23 C20 C 0 1 Y N N 9.586 -14.972 -5.300 5.418 2.781 -0.534 C23 K8M 20 K8M C27 C21 C 0 1 Y N N 9.157 -17.115 -4.356 7.279 1.273 -0.409 C27 K8M 21 K8M C29 C22 C 0 1 N N N 14.064 -13.258 -6.196 0.897 -2.184 0.244 C29 K8M 22 K8M C30 C23 C 0 1 N N N 15.333 -12.782 -5.447 0.234 -2.355 -1.127 C30 K8M 23 K8M C33 C24 C 0 1 N N N 16.175 -11.853 -6.250 -1.281 -2.190 -0.980 C33 K8M 24 K8M F19 F1 F 0 1 N N N 13.168 -19.938 -6.130 5.221 -2.994 1.462 F19 K8M 25 K8M F31 F2 F 0 1 N N N 16.072 -13.891 -5.101 0.518 -3.629 -1.628 F31 K8M 26 K8M F32 F3 F 0 1 N N N 14.949 -12.126 -4.315 0.726 -1.385 -2.007 F32 K8M 27 K8M N03 N1 N 0 1 N N N 17.388 -12.129 -9.761 -3.601 0.555 0.090 N03 K8M 28 K8M N13 N2 N 0 1 N N N 14.590 -14.110 -7.314 0.482 -0.895 0.813 N13 K8M 29 K8M N25 N3 N 0 1 Y N N 7.639 -15.342 -4.035 7.561 3.462 -1.211 N25 K8M 30 K8M O01 O1 O 0 1 N N N 16.959 -10.134 -8.653 -3.828 -1.524 -0.652 O01 K8M 31 K8M O15 O2 O 0 1 N N N 14.959 -15.924 -8.551 1.046 1.024 1.779 O15 K8M 32 K8M CL08 CL1 CL 0 0 N N N 20.582 -10.042 -14.407 -9.443 1.398 0.092 CL08 K8M 33 K8M H1 H1 H 0 1 N N N 17.492 -9.637 -10.695 -4.945 2.130 1.734 H1 K8M 34 K8M H2 H2 H 0 1 N N N 14.590 -18.119 -7.267 2.724 -2.300 1.737 H2 K8M 35 K8M H3 H3 H 0 1 N N N 10.960 -18.852 -5.136 6.594 -0.997 0.503 H3 K8M 36 K8M H4 H4 H 0 1 N N N 8.082 -13.502 -4.900 5.905 4.713 -1.291 H4 K8M 37 K8M H5 H5 H 0 1 N N N 7.330 -17.246 -3.247 9.127 2.105 -1.069 H5 K8M 38 K8M H6 H6 H 0 1 N N N 11.916 -14.895 -6.439 3.270 1.695 0.281 H6 K8M 39 K8M H7 H7 H 0 1 N N N 19.042 -13.558 -11.340 -5.337 -0.577 -1.553 H7 K8M 40 K8M H8 H8 H 0 1 N N N 20.341 -12.711 -13.271 -7.773 -0.222 -1.549 H8 K8M 41 K8M H9 H9 H 0 1 N N N 18.800 -8.778 -12.584 -7.382 2.475 1.735 H9 K8M 42 K8M H10 H10 H 0 1 N N N 14.849 -11.427 -7.809 -1.195 -0.044 -1.155 H10 K8M 43 K8M H11 H11 H 0 1 N N N 15.237 -13.370 -9.189 -1.089 0.433 1.245 H11 K8M 44 K8M H12 H12 H 0 1 N N N 16.549 -13.921 -8.092 -1.417 -1.276 1.631 H12 K8M 45 K8M H13 H13 H 0 1 N N N 10.201 -14.299 -5.880 4.372 3.010 -0.393 H13 K8M 46 K8M H14 H14 H 0 1 N N N 9.428 -18.146 -4.184 7.705 0.310 -0.168 H14 K8M 47 K8M H15 H15 H 0 1 N N N 13.501 -12.400 -6.592 0.584 -2.993 0.904 H15 K8M 48 K8M H16 H16 H 0 1 N N N 13.416 -13.846 -5.530 1.981 -2.205 0.130 H16 K8M 49 K8M H17 H17 H 0 1 N N N 17.234 -12.123 -6.125 -1.660 -2.930 -0.275 H17 K8M 50 K8M H18 H18 H 0 1 N N N 16.015 -10.823 -5.899 -1.758 -2.335 -1.949 H18 K8M 51 K8M H19 H19 H 0 1 N N N 17.219 -13.114 -9.716 -3.009 1.256 0.405 H19 K8M 52 # # 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 K8M CL08 C07 SING N N 1 K8M C07 C06 DOUB Y N 2 K8M C07 C09 SING Y N 3 K8M C06 C05 SING Y N 4 K8M C09 C10 DOUB Y N 5 K8M C05 C04 DOUB Y N 6 K8M C10 C04 SING Y N 7 K8M C04 N03 SING N N 8 K8M N03 C02 SING N N 9 K8M C02 O01 DOUB N N 10 K8M C02 C11 SING N N 11 K8M O15 C14 DOUB N N 12 K8M C12 C11 SING N N 13 K8M C12 N13 SING N N 14 K8M C11 C33 SING N N 15 K8M C14 N13 SING N N 16 K8M C14 C16 SING N N 17 K8M N13 C29 SING N N 18 K8M C16 C17 DOUB Y N 19 K8M C16 C28 SING Y N 20 K8M C17 C18 SING Y N 21 K8M C28 C21 DOUB Y N 22 K8M C33 C30 SING N N 23 K8M C29 C30 SING N N 24 K8M C18 F19 SING N N 25 K8M C18 C20 DOUB Y N 26 K8M C21 C20 SING Y N 27 K8M C21 C22 SING N N 28 K8M C30 F31 SING N N 29 K8M C30 F32 SING N N 30 K8M C23 C22 DOUB Y N 31 K8M C23 C24 SING Y N 32 K8M C22 C27 SING Y N 33 K8M C24 N25 DOUB Y N 34 K8M C27 C26 DOUB Y N 35 K8M N25 C26 SING Y N 36 K8M C10 H1 SING N N 37 K8M C17 H2 SING N N 38 K8M C20 H3 SING N N 39 K8M C24 H4 SING N N 40 K8M C26 H5 SING N N 41 K8M C28 H6 SING N N 42 K8M C05 H7 SING N N 43 K8M C06 H8 SING N N 44 K8M C09 H9 SING N N 45 K8M C11 H10 SING N N 46 K8M C12 H11 SING N N 47 K8M C12 H12 SING N N 48 K8M C23 H13 SING N N 49 K8M C27 H14 SING N N 50 K8M C29 H15 SING N N 51 K8M C29 H16 SING N N 52 K8M C33 H17 SING N N 53 K8M C33 H18 SING N N 54 K8M N03 H19 SING N N 55 # # 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 K8M SMILES ACDLabs 12.01 "c4c(NC(=O)C1CC(CN(C1)C(c3cc(cc(c2ccncc2)c3)F)=O)(F)F)ccc(c4)Cl" K8M InChI InChI 1.03 "InChI=1S/C24H19ClF3N3O2/c25-19-1-3-21(4-2-19)30-22(32)18-12-24(27,28)14-31(13-18)23(33)17-9-16(10-20(26)11-17)15-5-7-29-8-6-15/h1-11,18H,12-14H2,(H,30,32)/t18-/m1/s1" K8M InChIKey InChI 1.03 BEDJWRJGMARXLZ-GOSISDBHSA-N K8M SMILES_CANONICAL CACTVS 3.385 "Fc1cc(cc(c1)c2ccncc2)C(=O)N3C[C@@H](CC(F)(F)C3)C(=O)Nc4ccc(Cl)cc4" K8M SMILES CACTVS 3.385 "Fc1cc(cc(c1)c2ccncc2)C(=O)N3C[CH](CC(F)(F)C3)C(=O)Nc4ccc(Cl)cc4" K8M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=O)[C@@H]2CC(CN(C2)C(=O)c3cc(cc(c3)F)c4ccncc4)(F)F)Cl" K8M SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=O)C2CC(CN(C2)C(=O)c3cc(cc(c3)F)c4ccncc4)(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 K8M "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-fluoro-5-(pyridin-4-yl)benzene-1-carbonyl]piperidine-3-carboxamide" K8M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-~{N}-(4-chlorophenyl)-5,5-bis(fluoranyl)-1-(3-fluoranyl-5-pyridin-4-yl-phenyl)carbonyl-piperidine-3-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 K8M "Create component" 2018-11-08 RCSB K8M "Initial release" 2019-07-10 RCSB ##