data_Q5A # _chem_comp.id Q5A _chem_comp.name "N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 F N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-23 _chem_comp.pdbx_modified_date 2020-03-13 _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 390.475 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q5A _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 6UEL _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 Q5A C18 C1 C 0 1 N N N 73.720 61.819 30.585 -8.710 1.811 -0.167 C18 Q5A 1 Q5A C17 C2 C 0 1 Y N N 73.638 61.550 32.063 -7.541 0.870 -0.034 C17 Q5A 2 Q5A N4 N1 N 0 1 Y N N 72.499 61.124 32.577 -6.322 1.186 -0.430 N4 Q5A 3 Q5A C19 C3 C 0 1 Y N N 74.694 61.744 32.908 -7.653 -0.348 0.499 C19 Q5A 4 Q5A S1 S1 S 0 1 Y N N 74.210 61.313 34.492 -6.063 -1.108 0.464 S1 Q5A 5 Q5A C16 C4 C 0 1 Y N N 72.600 60.906 33.881 -5.400 0.291 -0.262 C16 Q5A 6 Q5A N3 N2 N 0 1 N N N 71.571 60.409 34.567 -4.065 0.447 -0.617 N3 Q5A 7 Q5A C15 C5 C 0 1 N N N 71.621 60.283 35.872 -3.188 -0.553 -0.396 C15 Q5A 8 Q5A O2 O1 O 0 1 N N N 72.546 60.691 36.549 -3.563 -1.587 0.113 O2 Q5A 9 Q5A C12 C6 C 0 1 N N N 70.410 59.620 36.503 -1.740 -0.384 -0.780 C12 Q5A 10 Q5A C13 C7 C 0 1 N N N 70.367 58.106 36.214 -1.147 0.806 -0.023 C13 Q5A 11 Q5A C14 C8 C 0 1 N N N 69.064 57.618 36.854 0.314 0.996 -0.442 C14 Q5A 12 Q5A C11 C9 C 0 1 N N N 70.612 59.813 37.950 -0.967 -1.655 -0.425 C11 Q5A 13 Q5A C10 C10 C 0 1 N N N 69.677 59.039 38.709 0.496 -1.493 -0.849 C10 Q5A 14 Q5A N2 N3 N 0 1 N N N 69.229 57.671 38.297 1.033 -0.270 -0.238 N2 Q5A 15 Q5A C9 C11 C 0 1 N N N 68.800 56.635 39.099 2.164 -0.307 0.495 C9 Q5A 16 Q5A O1 O2 O 0 1 N N N 68.155 55.700 38.617 2.548 -1.360 0.966 O1 Q5A 17 Q5A N1 N4 N 0 1 N N N 68.986 56.613 40.421 2.868 0.823 0.706 N1 Q5A 18 Q5A C1 C12 C 0 1 N N N 69.930 57.493 41.096 2.486 2.062 0.023 C1 Q5A 19 Q5A C2 C13 C 0 1 N N N 68.377 55.645 41.347 4.014 0.812 1.617 C2 Q5A 20 Q5A C3 C14 C 0 1 Y N N 67.564 56.370 42.329 5.265 0.476 0.847 C3 Q5A 21 Q5A C4 C15 C 0 1 Y N N 66.975 55.618 43.347 5.654 -0.842 0.704 C4 Q5A 22 Q5A C5 C16 C 0 1 Y N N 66.225 56.165 44.358 6.801 -1.152 -0.002 C5 Q5A 23 Q5A C6 C17 C 0 1 Y N N 66.059 57.521 44.371 7.561 -0.141 -0.566 C6 Q5A 24 Q5A F1 F1 F 0 1 N N N 65.349 58.067 45.343 8.682 -0.442 -1.257 F1 Q5A 25 Q5A C7 C18 C 0 1 Y N N 66.595 58.320 43.386 7.170 1.180 -0.422 C7 Q5A 26 Q5A C8 C19 C 0 1 Y N N 67.341 57.739 42.366 6.020 1.486 0.280 C8 Q5A 27 Q5A H1 H1 H 0 1 N N N 72.747 61.605 30.118 -9.195 1.654 -1.131 H1 Q5A 28 Q5A H2 H2 H 0 1 N N N 73.982 62.874 30.418 -9.424 1.620 0.634 H2 Q5A 29 Q5A H3 H3 H 0 1 N N N 74.491 61.175 30.137 -8.357 2.841 -0.102 H3 Q5A 30 Q5A H4 H4 H 0 1 N N N 75.670 62.108 32.624 -8.559 -0.791 0.885 H4 Q5A 31 Q5A H5 H5 H 0 1 N N N 70.746 60.127 34.078 -3.764 1.274 -1.023 H5 Q5A 32 Q5A H6 H6 H 0 1 N N N 69.482 60.101 36.161 -1.669 -0.203 -1.853 H6 Q5A 33 Q5A H7 H7 H 0 1 N N N 70.359 57.919 35.130 -1.713 1.707 -0.258 H7 Q5A 34 Q5A H8 H8 H 0 1 N N N 71.233 57.601 36.667 -1.196 0.615 1.050 H8 Q5A 35 Q5A H9 H9 H 0 1 N N N 68.231 58.268 36.549 0.359 1.276 -1.495 H9 Q5A 36 Q5A H10 H10 H 0 1 N N N 68.857 56.585 36.539 0.771 1.777 0.166 H10 Q5A 37 Q5A H11 H11 H 0 1 N N N 71.634 59.503 38.215 -1.017 -1.823 0.651 H11 Q5A 38 Q5A H12 H12 H 0 1 N N N 70.478 60.877 38.193 -1.405 -2.506 -0.947 H12 Q5A 39 Q5A H13 H13 H 0 1 N N N 70.119 58.925 39.710 1.073 -2.354 -0.509 H13 Q5A 40 Q5A H14 H14 H 0 1 N N N 68.764 59.649 38.779 0.556 -1.419 -1.935 H14 Q5A 41 Q5A H15 H15 H 0 1 N N N 69.909 57.293 42.178 1.801 2.629 0.654 H15 Q5A 42 Q5A H16 H16 H 0 1 N N N 70.943 57.310 40.709 3.377 2.658 -0.173 H16 Q5A 43 Q5A H17 H17 H 0 1 N N N 69.651 58.541 40.911 1.995 1.821 -0.920 H17 Q5A 44 Q5A H18 H18 H 0 1 N N N 67.740 54.947 40.784 4.123 1.795 2.076 H18 Q5A 45 Q5A H19 H19 H 0 1 N N N 69.168 55.083 41.866 3.854 0.065 2.394 H19 Q5A 46 Q5A H20 H20 H 0 1 N N N 67.117 54.547 43.339 5.062 -1.631 1.143 H20 Q5A 47 Q5A H21 H21 H 0 1 N N N 65.780 55.542 45.120 7.106 -2.182 -0.114 H21 Q5A 48 Q5A H22 H22 H 0 1 N N N 66.438 59.388 43.405 7.761 1.969 -0.861 H22 Q5A 49 Q5A H23 H23 H 0 1 N N N 67.754 58.365 41.589 5.712 2.516 0.389 H23 Q5A 50 # # 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 Q5A C18 C17 SING N N 1 Q5A C17 N4 SING Y N 2 Q5A C17 C19 DOUB Y N 3 Q5A N4 C16 DOUB Y N 4 Q5A C19 S1 SING Y N 5 Q5A C16 S1 SING Y N 6 Q5A C16 N3 SING N N 7 Q5A N3 C15 SING N N 8 Q5A C15 C12 SING N N 9 Q5A C15 O2 DOUB N N 10 Q5A C13 C12 SING N N 11 Q5A C13 C14 SING N N 12 Q5A C12 C11 SING N N 13 Q5A C14 N2 SING N N 14 Q5A C11 C10 SING N N 15 Q5A N2 C10 SING N N 16 Q5A N2 C9 SING N N 17 Q5A O1 C9 DOUB N N 18 Q5A C9 N1 SING N N 19 Q5A N1 C1 SING N N 20 Q5A N1 C2 SING N N 21 Q5A C2 C3 SING N N 22 Q5A C3 C8 DOUB Y N 23 Q5A C3 C4 SING Y N 24 Q5A C8 C7 SING Y N 25 Q5A C4 C5 DOUB Y N 26 Q5A C7 C6 DOUB Y N 27 Q5A C5 C6 SING Y N 28 Q5A C6 F1 SING N N 29 Q5A C18 H1 SING N N 30 Q5A C18 H2 SING N N 31 Q5A C18 H3 SING N N 32 Q5A C19 H4 SING N N 33 Q5A N3 H5 SING N N 34 Q5A C12 H6 SING N N 35 Q5A C13 H7 SING N N 36 Q5A C13 H8 SING N N 37 Q5A C14 H9 SING N N 38 Q5A C14 H10 SING N N 39 Q5A C11 H11 SING N N 40 Q5A C11 H12 SING N N 41 Q5A C10 H13 SING N N 42 Q5A C10 H14 SING N N 43 Q5A C1 H15 SING N N 44 Q5A C1 H16 SING N N 45 Q5A C1 H17 SING N N 46 Q5A C2 H18 SING N N 47 Q5A C2 H19 SING N N 48 Q5A C4 H20 SING N N 49 Q5A C5 H21 SING N N 50 Q5A C7 H22 SING N N 51 Q5A C8 H23 SING N N 52 # # 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 Q5A SMILES ACDLabs 12.01 "Cc1nc(sc1)NC(C2CCN(CC2)C(N(C)Cc3ccc(cc3)F)=O)=O" Q5A InChI InChI 1.03 "InChI=1S/C19H23FN4O2S/c1-13-12-27-18(21-13)22-17(25)15-7-9-24(10-8-15)19(26)23(2)11-14-3-5-16(20)6-4-14/h3-6,12,15H,7-11H2,1-2H3,(H,21,22,25)" Q5A InChIKey InChI 1.03 FYQIXROHNRZVMM-UHFFFAOYSA-N Q5A SMILES_CANONICAL CACTVS 3.385 "CN(Cc1ccc(F)cc1)C(=O)N2CCC(CC2)C(=O)Nc3scc(C)n3" Q5A SMILES CACTVS 3.385 "CN(Cc1ccc(F)cc1)C(=O)N2CCC(CC2)C(=O)Nc3scc(C)n3" Q5A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1csc(n1)NC(=O)C2CCN(CC2)C(=O)N(C)Cc3ccc(cc3)F" Q5A SMILES "OpenEye OEToolkits" 2.0.7 "Cc1csc(n1)NC(=O)C2CCN(CC2)C(=O)N(C)Cc3ccc(cc3)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 Q5A "SYSTEMATIC NAME" ACDLabs 12.01 "N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide" Q5A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}1-[(4-fluorophenyl)methyl]-~{N}1-methyl-~{N}4-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q5A "Create component" 2019-09-23 RCSB Q5A "Initial release" 2020-03-18 RCSB ##