data_KDS # _chem_comp.id KDS _chem_comp.name "4-[(quinolin-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H22 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 2018-11-26 _chem_comp.pdbx_modified_date 2019-11-15 _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 429.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KDS _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 6N5G _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 KDS C13 C1 C 0 1 Y N N 10.846 84.631 108.116 4.774 -1.000 0.119 C13 KDS 1 KDS C17 C2 C 0 1 N N N 7.687 89.319 102.501 -1.992 2.938 -0.985 C17 KDS 2 KDS C20 C3 C 0 1 Y N N 4.858 90.326 100.409 -5.081 0.682 -0.862 C20 KDS 3 KDS C21 C4 C 0 1 Y N N 3.583 90.801 100.736 -6.195 1.215 -0.217 C21 KDS 4 KDS C24 C5 C 0 1 Y N N 1.546 89.496 98.017 -8.014 -1.700 0.842 C24 KDS 5 KDS C26 C6 C 0 1 Y N N 2.915 88.252 96.466 -6.805 -3.650 0.144 C26 KDS 6 KDS C28 C7 C 0 1 Y N N 3.920 89.288 98.435 -5.917 -1.492 -0.374 C28 KDS 7 KDS O01 O1 O 0 1 N N N 6.618 85.767 105.604 1.736 2.823 0.194 O01 KDS 8 KDS C02 C8 C 0 1 N N N 7.423 86.534 105.194 1.030 1.883 0.504 C02 KDS 9 KDS N03 N1 N 0 1 N N N 8.838 86.418 105.519 1.587 0.698 0.821 N03 KDS 10 KDS C04 C9 C 0 1 Y N N 9.390 85.357 106.351 2.956 0.486 0.603 C04 KDS 11 KDS C05 C10 C 0 1 Y N N 9.016 84.046 106.112 3.841 1.554 0.657 C05 KDS 12 KDS C06 C11 C 0 1 Y N N 9.542 83.025 106.881 5.188 1.346 0.437 C06 KDS 13 KDS C07 C12 C 0 1 Y N N 10.454 83.323 107.878 5.658 0.069 0.168 C07 KDS 14 KDS O08 O2 O 0 1 N N N 10.990 82.287 108.641 6.985 -0.136 -0.048 O08 KDS 15 KDS C09 C13 C 0 1 N N N 12.289 81.962 108.240 7.398 -1.477 -0.320 C09 KDS 16 KDS F10 F1 F 0 1 N N N 12.519 82.467 106.992 7.063 -2.297 0.762 F10 KDS 17 KDS F11 F2 F 0 1 N N N 13.177 82.492 109.131 6.754 -1.939 -1.473 F11 KDS 18 KDS F12 F3 F 0 1 N N N 12.434 80.609 108.192 8.783 -1.506 -0.516 F12 KDS 19 KDS C14 C14 C 0 1 Y N N 10.314 85.649 107.343 3.426 -0.792 0.333 C14 KDS 20 KDS N15 N2 N 0 1 N N N 7.020 87.628 104.327 -0.310 2.026 0.529 N15 KDS 21 KDS C16 C15 C 0 1 N N N 8.032 88.616 103.809 -0.939 3.274 0.076 C16 KDS 22 KDS C18 C16 C 0 1 N N N 6.283 89.767 102.516 -2.973 1.911 -0.417 C18 KDS 23 KDS C19 C17 C 0 1 N N N 6.056 90.674 101.302 -4.046 1.599 -1.462 C19 KDS 24 KDS N22 N3 N 0 1 Y N N 2.553 90.509 99.952 -7.115 0.449 0.318 N22 KDS 25 KDS C23 C18 C 0 1 Y N N 2.701 89.767 98.815 -7.024 -0.884 0.268 C23 KDS 26 KDS C25 C19 C 0 1 Y N N 1.666 88.743 96.855 -7.895 -3.054 0.775 C25 KDS 27 KDS C27 C20 C 0 1 Y N N 4.043 88.516 97.242 -5.827 -2.892 -0.425 C27 KDS 28 KDS C29 C21 C 0 1 Y N N 5.057 89.576 99.251 -4.924 -0.672 -0.944 C29 KDS 29 KDS C30 C22 C 0 1 N N N 5.410 88.577 102.565 -2.220 0.627 -0.061 C30 KDS 30 KDS C31 C23 C 0 1 N N N 5.593 87.881 103.914 -1.170 0.936 1.011 C31 KDS 31 KDS H1 H1 H 0 1 N N N 11.559 84.854 108.896 5.141 -1.994 -0.092 H1 KDS 32 KDS H2 H2 H 0 1 N N N 7.836 88.621 101.664 -2.532 3.844 -1.261 H2 KDS 33 KDS H3 H3 H 0 1 N N N 8.345 90.191 102.373 -1.501 2.525 -1.867 H3 KDS 34 KDS H4 H4 H 0 1 N N N 3.438 91.402 101.622 -6.303 2.288 -0.155 H4 KDS 35 KDS H5 H5 H 0 1 N N N 0.581 89.876 98.317 -8.865 -1.254 1.335 H5 KDS 36 KDS H6 H6 H 0 1 N N N 3.007 87.667 95.563 -6.735 -4.727 0.105 H6 KDS 37 KDS H7 H7 H 0 1 N N N 9.465 87.104 105.151 1.042 -0.009 1.201 H7 KDS 38 KDS H8 H8 H 0 1 N N N 8.313 83.821 105.324 3.475 2.549 0.867 H8 KDS 39 KDS H9 H9 H 0 1 N N N 9.243 82.002 106.705 5.877 2.177 0.479 H9 KDS 40 KDS H10 H10 H 0 1 N N N 10.619 86.671 107.513 2.738 -1.623 0.291 H10 KDS 41 KDS H11 H11 H 0 1 N N N 8.979 88.077 103.659 -0.182 3.929 -0.355 H11 KDS 42 KDS H12 H12 H 0 1 N N N 8.168 89.390 104.579 -1.416 3.770 0.920 H12 KDS 43 KDS H13 H13 H 0 1 N N N 6.113 90.366 103.423 -3.445 2.315 0.478 H13 KDS 44 KDS H14 H14 H 0 1 N N N 6.962 90.633 100.679 -3.586 1.113 -2.322 H14 KDS 45 KDS H15 H15 H 0 1 N N N 5.911 91.700 101.672 -4.523 2.526 -1.781 H15 KDS 46 KDS H16 H16 H 0 1 N N N 0.794 88.537 96.253 -8.658 -3.677 1.218 H16 KDS 47 KDS H17 H17 H 0 1 N N N 5.008 88.137 96.940 -4.987 -3.365 -0.911 H17 KDS 48 KDS H18 H18 H 0 1 N N N 6.041 89.223 98.979 -4.067 -1.103 -1.441 H18 KDS 49 KDS H19 H19 H 0 1 N N N 4.360 88.884 102.448 -2.924 -0.113 0.322 H19 KDS 50 KDS H20 H20 H 0 1 N N N 5.682 87.886 101.754 -1.728 0.235 -0.951 H20 KDS 51 KDS H21 H21 H 0 1 N N N 5.124 88.509 104.685 -0.565 0.048 1.196 H21 KDS 52 KDS H22 H22 H 0 1 N N N 5.077 86.911 103.867 -1.666 1.242 1.931 H22 KDS 53 # # 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 KDS C26 C25 DOUB Y N 1 KDS C26 C27 SING Y N 2 KDS C25 C24 SING Y N 3 KDS C27 C28 DOUB Y N 4 KDS C24 C23 DOUB Y N 5 KDS C28 C23 SING Y N 6 KDS C28 C29 SING Y N 7 KDS C23 N22 SING Y N 8 KDS C29 C20 DOUB Y N 9 KDS N22 C21 DOUB Y N 10 KDS C20 C21 SING Y N 11 KDS C20 C19 SING N N 12 KDS C19 C18 SING N N 13 KDS C17 C18 SING N N 14 KDS C17 C16 SING N N 15 KDS C18 C30 SING N N 16 KDS C30 C31 SING N N 17 KDS C16 N15 SING N N 18 KDS C31 N15 SING N N 19 KDS N15 C02 SING N N 20 KDS C02 N03 SING N N 21 KDS C02 O01 DOUB N N 22 KDS N03 C04 SING N N 23 KDS C05 C04 DOUB Y N 24 KDS C05 C06 SING Y N 25 KDS C04 C14 SING Y N 26 KDS C06 C07 DOUB Y N 27 KDS F10 C09 SING N N 28 KDS C14 C13 DOUB Y N 29 KDS C07 C13 SING Y N 30 KDS C07 O08 SING N N 31 KDS F12 C09 SING N N 32 KDS C09 O08 SING N N 33 KDS C09 F11 SING N N 34 KDS C13 H1 SING N N 35 KDS C17 H2 SING N N 36 KDS C17 H3 SING N N 37 KDS C21 H4 SING N N 38 KDS C24 H5 SING N N 39 KDS C26 H6 SING N N 40 KDS N03 H7 SING N N 41 KDS C05 H8 SING N N 42 KDS C06 H9 SING N N 43 KDS C14 H10 SING N N 44 KDS C16 H11 SING N N 45 KDS C16 H12 SING N N 46 KDS C18 H13 SING N N 47 KDS C19 H14 SING N N 48 KDS C19 H15 SING N N 49 KDS C25 H16 SING N N 50 KDS C27 H17 SING N N 51 KDS C29 H18 SING N N 52 KDS C30 H19 SING N N 53 KDS C30 H20 SING N N 54 KDS C31 H21 SING N N 55 KDS C31 H22 SING N N 56 # # 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 KDS SMILES ACDLabs 12.01 "c4c(ccc(NC(=O)N1CCC(CC1)Cc3cnc2ccccc2c3)c4)OC(F)(F)F" KDS InChI InChI 1.03 "InChI=1S/C23H22F3N3O2/c24-23(25,26)31-20-7-5-19(6-8-20)28-22(30)29-11-9-16(10-12-29)13-17-14-18-3-1-2-4-21(18)27-15-17/h1-8,14-16H,9-13H2,(H,28,30)" KDS InChIKey InChI 1.03 QEMFEXNNXOLBRG-UHFFFAOYSA-N KDS SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)Oc1ccc(NC(=O)N2CCC(CC2)Cc3cnc4ccccc4c3)cc1" KDS SMILES CACTVS 3.385 "FC(F)(F)Oc1ccc(NC(=O)N2CCC(CC2)Cc3cnc4ccccc4c3)cc1" KDS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc(cn2)CC3CCN(CC3)C(=O)Nc4ccc(cc4)OC(F)(F)F" KDS SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc(cn2)CC3CCN(CC3)C(=O)Nc4ccc(cc4)OC(F)(F)F" # # 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 KDS "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(quinolin-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide" KDS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(quinolin-3-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]piperidine-1-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 KDS "Create component" 2018-11-26 RCSB KDS "Initial release" 2019-11-20 RCSB ##