data_24Y # _chem_comp.id 24Y _chem_comp.name "3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 Cl N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-29 _chem_comp.pdbx_modified_date 2013-09-20 _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 363.800 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 24Y _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 4MEP _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 24Y CL CL CL 0 0 N N N 32.584 28.377 12.799 4.546 -0.766 -1.642 CL 24Y 1 24Y C9 C9 C 0 1 N N N 33.946 27.909 11.934 3.285 -1.249 -0.551 C9 24Y 2 24Y C8 C8 C 0 1 N N N 34.492 26.642 12.040 2.055 -0.671 -0.625 C8 24Y 3 24Y C10 C10 C 0 1 N N N 34.458 28.973 11.043 3.525 -2.245 0.415 C10 24Y 4 24Y O O O 0 1 N N N 33.986 30.106 10.888 4.626 -2.767 0.487 O 24Y 5 24Y N2 N2 N 0 1 N N N 35.604 28.593 10.255 2.549 -2.626 1.258 N2 24Y 6 24Y C11 C11 C 0 1 N N N 36.175 27.386 10.350 1.322 -2.066 1.201 C11 24Y 7 24Y C7 C7 C 0 1 N N N 35.647 26.354 11.220 1.046 -1.084 0.276 C7 24Y 8 24Y C6 C6 C 0 1 Y N N 36.162 25.025 11.234 -0.299 -0.474 0.218 C6 24Y 9 24Y N3 N3 N 0 1 Y N N 36.027 24.119 12.222 -1.439 -1.120 0.088 N3 24Y 10 24Y C12 C12 C 0 1 Y N N 36.770 22.977 11.808 -2.454 -0.249 0.072 C12 24Y 11 24Y C13 C13 C 0 1 Y N N 36.827 21.701 12.532 -3.889 -0.602 -0.058 C13 24Y 12 24Y C18 C18 C 0 1 Y N N 35.965 21.489 13.563 -4.859 0.399 -0.062 C18 24Y 13 24Y C17 C17 C 0 1 Y N N 35.975 20.277 14.308 -6.192 0.065 -0.184 C17 24Y 14 24Y C16 C16 C 0 1 Y N N 36.854 19.299 13.962 -6.567 -1.261 -0.303 C16 24Y 15 24Y C15 C15 C 0 1 Y N N 37.704 19.506 12.884 -5.609 -2.259 -0.300 C15 24Y 16 24Y C14 C14 C 0 1 Y N N 37.691 20.652 12.152 -4.273 -1.936 -0.184 C14 24Y 17 24Y N4 N4 N 0 1 Y N N 37.308 23.162 10.602 -1.977 0.971 0.192 N4 24Y 18 24Y N1 N1 N 0 1 Y N N 36.941 24.389 10.204 -0.581 0.858 0.295 N1 24Y 19 24Y C5 C5 C 0 1 Y N N 37.289 24.876 8.890 0.336 1.901 0.437 C5 24Y 20 24Y C1 C1 C 0 1 Y N N 36.447 24.810 7.737 0.235 3.022 -0.377 C1 24Y 21 24Y C C C 0 1 N N N 35.046 24.330 7.724 -0.853 3.116 -1.416 C 24Y 22 24Y N N N 0 1 Y N N 38.563 25.397 8.899 1.290 1.815 1.351 N 24Y 23 24Y C4 C4 C 0 1 Y N N 39.042 25.884 7.728 2.176 2.777 1.519 C4 24Y 24 24Y C3 C3 C 0 1 Y N N 38.297 25.851 6.557 2.138 3.918 0.741 C3 24Y 25 24Y C2 C2 C 0 1 Y N N 37.000 25.304 6.554 1.147 4.052 -0.221 C2 24Y 26 24Y H1 H1 H 0 1 N N N 34.074 25.901 12.706 1.852 0.092 -1.362 H1 24Y 27 24Y H2 H2 H 0 1 N N N 37.055 27.175 9.761 0.553 -2.387 1.888 H2 24Y 28 24Y H4 H4 H 0 1 N N N 35.255 22.260 13.822 -4.567 1.435 0.032 H4 24Y 29 24Y H5 H5 H 0 1 N N N 35.295 20.136 15.135 -6.944 0.840 -0.187 H5 24Y 30 24Y H6 H6 H 0 1 N N N 36.890 18.374 14.518 -7.612 -1.518 -0.398 H6 24Y 31 24Y H7 H7 H 0 1 N N N 38.402 18.727 12.616 -5.908 -3.293 -0.393 H7 24Y 32 24Y H8 H8 H 0 1 N N N 38.334 20.758 11.291 -3.525 -2.715 -0.186 H8 24Y 33 24Y H9 H9 H 0 1 N N N 35.029 23.253 7.501 -1.764 3.496 -0.954 H9 24Y 34 24Y H10 H10 H 0 1 N N N 34.588 24.508 8.708 -0.539 3.793 -2.210 H10 24Y 35 24Y H11 H11 H 0 1 N N N 34.480 24.873 6.953 -1.042 2.128 -1.834 H11 24Y 36 24Y H12 H12 H 0 1 N N N 40.034 26.311 7.705 2.940 2.672 2.275 H12 24Y 37 24Y H13 H13 H 0 1 N N N 38.715 26.247 5.643 2.868 4.701 0.885 H13 24Y 38 24Y H14 H14 H 0 1 N N N 36.432 25.266 5.636 1.096 4.934 -0.843 H14 24Y 39 24Y H15 H15 H 0 1 N N N 35.987 29.257 9.613 2.728 -3.317 1.915 H15 24Y 40 # 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 24Y C2 C3 DOUB Y N 1 24Y C2 C1 SING Y N 2 24Y C3 C4 SING Y N 3 24Y C C1 SING N N 4 24Y C4 N DOUB Y N 5 24Y C1 C5 DOUB Y N 6 24Y C5 N SING Y N 7 24Y C5 N1 SING N N 8 24Y N1 N4 SING Y N 9 24Y N1 C6 SING Y N 10 24Y N2 C11 SING N N 11 24Y N2 C10 SING N N 12 24Y C11 C7 DOUB N N 13 24Y N4 C12 DOUB Y N 14 24Y O C10 DOUB N N 15 24Y C10 C9 SING N N 16 24Y C7 C6 SING N N 17 24Y C7 C8 SING N N 18 24Y C6 N3 DOUB Y N 19 24Y C12 N3 SING Y N 20 24Y C12 C13 SING N N 21 24Y C9 C8 DOUB N N 22 24Y C9 CL SING N N 23 24Y C14 C13 DOUB Y N 24 24Y C14 C15 SING Y N 25 24Y C13 C18 SING Y N 26 24Y C15 C16 DOUB Y N 27 24Y C18 C17 DOUB Y N 28 24Y C16 C17 SING Y N 29 24Y C8 H1 SING N N 30 24Y C11 H2 SING N N 31 24Y C18 H4 SING N N 32 24Y C17 H5 SING N N 33 24Y C16 H6 SING N N 34 24Y C15 H7 SING N N 35 24Y C14 H8 SING N N 36 24Y C H9 SING N N 37 24Y C H10 SING N N 38 24Y C H11 SING N N 39 24Y C4 H12 SING N N 40 24Y C3 H13 SING N N 41 24Y C2 H14 SING N N 42 24Y N2 H15 SING N N 43 # 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 24Y SMILES ACDLabs 12.01 "ClC4=CC(c2nc(nn2c1ncccc1C)c3ccccc3)=CNC4=O" 24Y InChI InChI 1.03 "InChI=1S/C19H14ClN5O/c1-12-6-5-9-21-17(12)25-18(14-10-15(20)19(26)22-11-14)23-16(24-25)13-7-3-2-4-8-13/h2-11H,1H3,(H,22,26)" 24Y InChIKey InChI 1.03 NVMAHFDIMUFGEC-UHFFFAOYSA-N 24Y SMILES_CANONICAL CACTVS 3.385 "Cc1cccnc1n2nc(nc2C3=CNC(=O)C(=C3)Cl)c4ccccc4" 24Y SMILES CACTVS 3.385 "Cc1cccnc1n2nc(nc2C3=CNC(=O)C(=C3)Cl)c4ccccc4" 24Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccnc1n2c(nc(n2)c3ccccc3)C4=CNC(=O)C(=C4)Cl" 24Y SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cccnc1n2c(nc(n2)c3ccccc3)C4=CNC(=O)C(=C4)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 24Y "SYSTEMATIC NAME" ACDLabs 12.01 "3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one" 24Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-chloranyl-5-[2-(3-methylpyridin-2-yl)-5-phenyl-1,2,4-triazol-3-yl]-1H-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 24Y "Create component" 2013-08-29 RCSB 24Y "Modify formula" 2013-09-17 RCSB 24Y "Initial release" 2013-09-25 RCSB #