data_L7Y # _chem_comp.id L7Y _chem_comp.name "5-(4-chlorophenyl)-3-({[3-(morpholine-4-carbonyl)phenyl]amino}methyl)pyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H22 Cl N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-11 _chem_comp.pdbx_modified_date 2019-12-27 _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 423.892 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L7Y _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 6NXG _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 L7Y CL CL1 CL 0 0 N N N -20.639 20.628 -25.570 -8.282 -2.553 0.157 CL L7Y 1 L7Y C02 C1 C 0 1 Y N N -22.250 19.827 -25.520 -6.909 -1.508 -0.030 C02 L7Y 2 L7Y C03 C2 C 0 1 Y N N -22.362 18.539 -25.991 -6.113 -1.610 -1.159 C03 L7Y 3 L7Y C04 C3 C 0 1 Y N N -23.597 17.924 -25.960 -5.021 -0.781 -1.312 C04 L7Y 4 L7Y C05 C4 C 0 1 Y N N -24.701 18.603 -25.448 -4.718 0.159 -0.329 C05 L7Y 5 L7Y C06 C5 C 0 1 Y N N -24.529 19.916 -25.007 -5.522 0.258 0.804 C06 L7Y 6 L7Y C07 C6 C 0 1 Y N N -23.296 20.532 -25.028 -6.616 -0.572 0.947 C07 L7Y 7 L7Y C08 C7 C 0 1 N N N -26.069 18.026 -25.425 -3.544 1.052 -0.490 C08 L7Y 8 L7Y C09 C8 C 0 1 N N N -27.016 18.413 -24.550 -3.512 1.969 -1.500 C09 L7Y 9 L7Y N10 N1 N 0 1 N N N -28.275 17.890 -24.601 -2.443 2.788 -1.654 N10 L7Y 10 L7Y C11 C9 C 0 1 N N N -28.708 16.950 -25.520 -1.392 2.717 -0.817 C11 L7Y 11 L7Y O12 O1 O 0 1 N N N -29.868 16.538 -25.489 -0.439 3.464 -0.973 O12 L7Y 12 L7Y C13 C10 C 0 1 N N N -27.691 16.529 -26.476 -1.387 1.787 0.238 C13 L7Y 13 L7Y C14 C11 C 0 1 N N N -28.116 15.496 -27.490 -0.213 1.712 1.179 C14 L7Y 14 L7Y N15 N2 N 0 1 N N N -26.982 14.764 -28.042 0.816 0.839 0.608 N15 L7Y 15 L7Y C16 C12 C 0 1 Y N N -26.055 14.035 -27.327 2.006 0.614 1.304 C16 L7Y 16 L7Y C17 C13 C 0 1 Y N N -26.383 13.358 -26.146 2.214 1.217 2.539 C17 L7Y 17 L7Y C18 C14 C 0 1 Y N N -25.429 12.633 -25.456 3.390 0.998 3.232 C18 L7Y 18 L7Y C19 C15 C 0 1 Y N N -24.124 12.551 -25.907 4.365 0.177 2.702 C19 L7Y 19 L7Y C20 C16 C 0 1 Y N N -23.772 13.230 -27.077 4.166 -0.434 1.463 C20 L7Y 20 L7Y C21 C17 C 0 1 Y N N -24.727 13.950 -27.775 2.978 -0.216 0.766 C21 L7Y 21 L7Y C22 C18 C 0 1 N N N -22.376 13.204 -27.636 5.210 -1.312 0.893 C22 L7Y 22 L7Y O23 O2 O 0 1 N N N -22.220 12.874 -28.814 5.845 -2.052 1.620 O23 L7Y 23 L7Y N24 N3 N 0 1 N N N -21.311 13.540 -26.810 5.457 -1.294 -0.431 N24 L7Y 24 L7Y C25 C19 C 0 1 N N N -19.918 13.552 -27.303 6.394 -2.251 -1.041 C25 L7Y 25 L7Y C26 C20 C 0 1 N N N -19.034 12.656 -26.444 7.391 -1.469 -1.904 C26 L7Y 26 L7Y O27 O3 O 0 1 N N N -19.055 13.166 -25.085 6.671 -0.623 -2.805 O27 L7Y 27 L7Y C28 C21 C 0 1 N N N -20.387 13.132 -24.554 5.872 0.372 -2.161 C28 L7Y 28 L7Y C29 C22 C 0 1 N N N -21.333 13.988 -25.401 4.793 -0.320 -1.312 C29 L7Y 29 L7Y C30 C23 C 0 1 N N N -26.459 17.054 -26.416 -2.457 0.961 0.407 C30 L7Y 30 L7Y H1 H1 H 0 1 N N N -21.499 18.018 -26.378 -6.348 -2.339 -1.920 H1 L7Y 31 L7Y H2 H2 H 0 1 N N N -23.708 16.916 -26.333 -4.400 -0.862 -2.193 H2 L7Y 32 L7Y H3 H3 H 0 1 N N N -25.384 20.464 -24.640 -5.292 0.985 1.569 H3 L7Y 33 L7Y H4 H4 H 0 1 N N N -23.169 21.541 -24.665 -7.241 -0.493 1.823 H4 L7Y 34 L7Y H6 H6 H 0 1 N N N -26.776 19.148 -23.796 -4.346 2.041 -2.183 H6 L7Y 35 L7Y H7 H7 H 0 1 N N N -28.644 16.003 -28.311 0.199 2.710 1.327 H7 L7Y 36 L7Y H8 H8 H 0 1 N N N -28.796 14.781 -27.003 -0.541 1.308 2.137 H8 L7Y 37 L7Y H9 H9 H 0 1 N N N -27.381 14.115 -28.690 0.671 0.418 -0.254 H9 L7Y 38 L7Y H10 H10 H 0 1 N N N -27.394 13.403 -25.769 1.454 1.860 2.959 H10 L7Y 39 L7Y H11 H11 H 0 1 N N N -25.708 12.121 -24.547 3.546 1.470 4.191 H11 L7Y 40 L7Y H12 H12 H 0 1 N N N -23.390 11.973 -25.365 5.283 0.009 3.246 H12 L7Y 41 L7Y H13 H13 H 0 1 N N N -24.444 14.458 -28.685 2.816 -0.689 -0.191 H13 L7Y 42 L7Y H14 H14 H 0 1 N N N -19.899 13.189 -28.341 6.930 -2.789 -0.258 H14 L7Y 43 L7Y H15 H15 H 0 1 N N N -19.531 14.581 -27.268 5.845 -2.957 -1.663 H15 L7Y 44 L7Y H16 H16 H 0 1 N N N -19.420 11.626 -26.461 8.028 -0.859 -1.263 H16 L7Y 45 L7Y H17 H17 H 0 1 N N N -18.004 12.668 -26.830 8.006 -2.166 -2.472 H17 L7Y 46 L7Y H18 H18 H 0 1 N N N -20.375 13.519 -23.525 6.503 0.988 -1.521 H18 L7Y 47 L7Y H19 H19 H 0 1 N N N -20.747 12.093 -24.550 5.395 0.999 -2.915 H19 L7Y 48 L7Y H20 H20 H 0 1 N N N -21.014 15.039 -25.350 4.085 -0.835 -1.961 H20 L7Y 49 L7Y H21 H21 H 0 1 N N N -22.356 13.896 -25.007 4.267 0.421 -0.710 H21 L7Y 50 L7Y H22 H22 H 0 1 N N N -25.726 16.735 -27.142 -2.470 0.241 1.211 H22 L7Y 51 L7Y H5 H5 H 0 1 N N N -28.936 18.210 -23.922 -2.435 3.434 -2.378 H5 L7Y 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 L7Y O23 C22 DOUB N N 1 L7Y N15 C14 SING N N 2 L7Y N15 C16 SING N N 3 L7Y C21 C16 DOUB Y N 4 L7Y C21 C20 SING Y N 5 L7Y C22 C20 SING N N 6 L7Y C22 N24 SING N N 7 L7Y C14 C13 SING N N 8 L7Y C16 C17 SING Y N 9 L7Y C25 N24 SING N N 10 L7Y C25 C26 SING N N 11 L7Y C20 C19 DOUB Y N 12 L7Y N24 C29 SING N N 13 L7Y C13 C30 DOUB N N 14 L7Y C13 C11 SING N N 15 L7Y C26 O27 SING N N 16 L7Y C30 C08 SING N N 17 L7Y C17 C18 DOUB Y N 18 L7Y C03 C04 DOUB Y N 19 L7Y C03 C02 SING Y N 20 L7Y C04 C05 SING Y N 21 L7Y C19 C18 SING Y N 22 L7Y CL C02 SING N N 23 L7Y C11 O12 DOUB N N 24 L7Y C11 N10 SING N N 25 L7Y C02 C07 DOUB Y N 26 L7Y C05 C08 SING N N 27 L7Y C05 C06 DOUB Y N 28 L7Y C08 C09 DOUB N N 29 L7Y C29 C28 SING N N 30 L7Y O27 C28 SING N N 31 L7Y C07 C06 SING Y N 32 L7Y N10 C09 SING N N 33 L7Y C03 H1 SING N N 34 L7Y C04 H2 SING N N 35 L7Y C06 H3 SING N N 36 L7Y C07 H4 SING N N 37 L7Y C09 H6 SING N N 38 L7Y C14 H7 SING N N 39 L7Y C14 H8 SING N N 40 L7Y N15 H9 SING N N 41 L7Y C17 H10 SING N N 42 L7Y C18 H11 SING N N 43 L7Y C19 H12 SING N N 44 L7Y C21 H13 SING N N 45 L7Y C25 H14 SING N N 46 L7Y C25 H15 SING N N 47 L7Y C26 H16 SING N N 48 L7Y C26 H17 SING N N 49 L7Y C28 H18 SING N N 50 L7Y C28 H19 SING N N 51 L7Y C29 H20 SING N N 52 L7Y C29 H21 SING N N 53 L7Y C30 H22 SING N N 54 L7Y N10 H5 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 L7Y SMILES ACDLabs 12.01 "Clc1ccc(cc1)C2=CNC(=O)C(=C2)CNc3cccc(c3)C(N4CCOCC4)=O" L7Y InChI InChI 1.03 "InChI=1S/C23H22ClN3O3/c24-20-6-4-16(5-7-20)18-12-19(22(28)26-14-18)15-25-21-3-1-2-17(13-21)23(29)27-8-10-30-11-9-27/h1-7,12-14,25H,8-11,15H2,(H,26,28)" L7Y InChIKey InChI 1.03 FGOXIGQZSJLIHW-UHFFFAOYSA-N L7Y SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(cc1)C2=CNC(=O)C(=C2)CNc3cccc(c3)C(=O)N4CCOCC4" L7Y SMILES CACTVS 3.385 "Clc1ccc(cc1)C2=CNC(=O)C(=C2)CNc3cccc(c3)C(=O)N4CCOCC4" L7Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NCC2=CC(=CNC2=O)c3ccc(cc3)Cl)C(=O)N4CCOCC4" L7Y SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NCC2=CC(=CNC2=O)c3ccc(cc3)Cl)C(=O)N4CCOCC4" # # 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 L7Y "SYSTEMATIC NAME" ACDLabs 12.01 "5-(4-chlorophenyl)-3-({[3-(morpholine-4-carbonyl)phenyl]amino}methyl)pyridin-2(1H)-one" L7Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-(4-chlorophenyl)-3-[[(3-morpholin-4-ylcarbonylphenyl)amino]methyl]-1~{H}-pyridin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L7Y "Create component" 2019-02-11 RCSB L7Y "Initial release" 2020-01-01 RCSB ##