data_OOJ # _chem_comp.id OOJ _chem_comp.name "N-(5-{[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 F3 N6 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-02 _chem_comp.pdbx_modified_date 2019-10-04 _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 492.497 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OOJ _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 6PL1 _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 OOJ C2 C1 C 0 1 N N N 0.020 10.338 13.339 9.365 -0.579 -0.446 C2 OOJ 1 OOJ C5 C2 C 0 1 Y N N -1.360 10.757 12.891 8.026 -0.611 0.245 C5 OOJ 2 OOJ C6 C3 C 0 1 Y N N -2.415 10.691 13.789 7.049 0.301 -0.102 C6 OOJ 3 OOJ C7 C4 C 0 1 Y N N -3.692 11.093 13.385 5.815 0.270 0.536 C7 OOJ 4 OOJ C8 C5 C 0 1 Y N N -3.901 11.560 12.084 5.569 -0.677 1.521 C8 OOJ 5 OOJ C12 C6 C 0 1 N N N -4.846 11.426 15.526 3.526 0.824 0.197 C12 OOJ 6 OOJ C15 C7 C 0 1 Y N N -6.302 11.711 17.451 1.238 1.301 -0.217 C15 OOJ 7 OOJ C18 C8 C 0 1 Y N N -6.634 12.223 19.848 -1.240 1.011 -0.345 C18 OOJ 8 OOJ C21 C9 C 0 1 N N N -5.545 11.774 23.857 -5.036 -0.638 -0.079 C21 OOJ 9 OOJ N22 N1 N 0 1 N N N -5.807 13.033 24.213 -5.803 -0.009 0.798 N22 OOJ 10 OOJ C23 C10 C 0 1 N N N -5.575 13.493 25.452 -7.132 -0.068 0.725 C23 OOJ 11 OOJ C24 C11 C 0 1 N N N -5.881 14.834 25.781 -7.910 0.616 1.677 C24 OOJ 12 OOJ C27 C12 C 0 1 N N N -4.787 14.913 29.414 -11.373 -0.265 0.484 C27 OOJ 13 OOJ C30 C13 C 0 1 N N N -4.776 11.376 26.091 -7.006 -1.444 -1.178 C30 OOJ 14 OOJ C32 C14 C 0 1 N N N -5.025 10.899 24.795 -5.610 -1.377 -1.095 C32 OOJ 15 OOJ F1 F1 F 0 1 N N N 0.880 10.237 12.254 9.204 -0.102 -1.752 F1 OOJ 16 OOJ F3 F2 F 0 1 N N N 0.026 9.131 14.035 10.232 0.266 0.255 F3 OOJ 17 OOJ F4 F3 F 0 1 N N N 0.503 11.325 14.190 9.901 -1.870 -0.484 F4 OOJ 18 OOJ C9 C15 C 0 1 Y N N -2.845 11.628 11.198 6.551 -1.586 1.863 C9 OOJ 19 OOJ C10 C16 C 0 1 Y N N -1.580 11.233 11.600 7.776 -1.556 1.223 C10 OOJ 20 OOJ N11 N2 N 0 1 N N N -4.818 11.064 14.216 4.822 1.192 0.187 N11 OOJ 21 OOJ O13 O1 O 0 1 N N N -3.854 11.788 16.140 3.212 -0.283 0.590 O13 OOJ 22 OOJ N14 N3 N 0 1 N N N -6.045 11.362 16.134 2.578 1.682 -0.228 N14 OOJ 23 OOJ N16 N4 N 0 1 Y N N -7.372 12.371 17.738 0.788 0.153 0.179 N16 OOJ 24 OOJ N17 N5 N 0 1 Y N N -7.548 12.661 19.056 -0.578 -0.009 0.108 N17 OOJ 25 OOJ S19 S1 S 0 1 N N N -6.768 12.540 21.573 -2.990 1.087 -0.542 S19 OOJ 26 OOJ C20 C17 C 0 1 N N N -5.803 11.284 22.448 -3.536 -0.545 0.030 C20 OOJ 27 OOJ C25 C18 C 0 1 N N N -5.635 15.289 27.051 -9.269 0.554 1.600 C25 OOJ 28 OOJ C26 C19 C 0 1 N N N -5.074 14.424 28.014 -9.871 -0.190 0.576 C26 OOJ 29 OOJ C28 C20 C 0 1 N N N -4.784 13.144 27.678 -9.107 -0.841 -0.330 C28 OOJ 30 OOJ N29 N6 N 0 1 N N N -5.037 12.667 26.414 -7.748 -0.785 -0.263 N29 OOJ 31 OOJ O31 O2 O 0 1 N N N -4.307 10.621 26.904 -7.544 -2.087 -2.066 O31 OOJ 32 OOJ S33 S2 S 0 1 Y N N -5.381 11.365 18.922 -0.112 2.306 -0.732 S33 OOJ 33 OOJ H1 H1 H 0 1 N N N -2.251 10.331 14.794 7.243 1.036 -0.868 H1 OOJ 34 OOJ H2 H2 H 0 1 N N N -4.888 11.867 11.772 4.611 -0.703 2.019 H2 OOJ 35 OOJ H3 H3 H 0 1 N N N -6.305 15.494 25.038 -7.434 1.185 2.461 H3 OOJ 36 OOJ H4 H4 H 0 1 N N N -4.355 14.094 30.008 -11.816 0.317 1.293 H4 OOJ 37 OOJ H5 H5 H 0 1 N N N -4.075 15.750 29.371 -11.699 0.139 -0.474 H5 OOJ 38 OOJ H6 H6 H 0 1 N N N -5.723 15.251 29.883 -11.691 -1.304 0.568 H6 OOJ 39 OOJ H7 H7 H 0 1 N N N -4.816 9.872 24.535 -4.992 -1.893 -1.815 H7 OOJ 40 OOJ H9 H9 H 0 1 N N N -3.005 11.989 10.193 6.359 -2.326 2.626 H9 OOJ 41 OOJ H10 H10 H 0 1 N N N -0.755 11.295 10.905 8.543 -2.268 1.493 H10 OOJ 42 OOJ H11 H11 H 0 1 N N N -5.676 10.750 13.811 5.067 2.097 -0.063 H11 OOJ 43 OOJ H12 H12 H 0 1 N N N -6.817 11.035 15.589 2.828 2.565 -0.541 H12 OOJ 44 OOJ H13 H13 H 0 1 N N N -6.366 10.339 22.481 -3.237 -0.685 1.068 H13 OOJ 45 OOJ H14 H14 H 0 1 N N N -4.846 11.123 21.930 -3.079 -1.318 -0.588 H14 OOJ 46 OOJ H15 H15 H 0 1 N N N -5.871 16.310 27.314 -9.878 1.074 2.325 H15 OOJ 47 OOJ H16 H16 H 0 1 N N N -4.347 12.487 28.416 -9.580 -1.412 -1.115 H16 OOJ 48 # # 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 OOJ C9 C10 DOUB Y N 1 OOJ C9 C8 SING Y N 2 OOJ C10 C5 SING Y N 3 OOJ C8 C7 DOUB Y N 4 OOJ F1 C2 SING N N 5 OOJ C5 C2 SING N N 6 OOJ C5 C6 DOUB Y N 7 OOJ C2 F3 SING N N 8 OOJ C2 F4 SING N N 9 OOJ C7 C6 SING Y N 10 OOJ C7 N11 SING N N 11 OOJ N11 C12 SING N N 12 OOJ C12 N14 SING N N 13 OOJ C12 O13 DOUB N N 14 OOJ N14 C15 SING N N 15 OOJ C15 N16 DOUB Y N 16 OOJ C15 S33 SING Y N 17 OOJ N16 N17 SING Y N 18 OOJ S33 C18 SING Y N 19 OOJ N17 C18 DOUB Y N 20 OOJ C18 S19 SING N N 21 OOJ S19 C20 SING N N 22 OOJ C20 C21 SING N N 23 OOJ C21 N22 SING N N 24 OOJ C21 C32 DOUB N N 25 OOJ N22 C23 DOUB N N 26 OOJ C32 C30 SING N N 27 OOJ C23 C24 SING N N 28 OOJ C23 N29 SING N N 29 OOJ C24 C25 DOUB N N 30 OOJ C30 N29 SING N N 31 OOJ C30 O31 DOUB N N 32 OOJ N29 C28 SING N N 33 OOJ C25 C26 SING N N 34 OOJ C28 C26 DOUB N N 35 OOJ C26 C27 SING N N 36 OOJ C6 H1 SING N N 37 OOJ C8 H2 SING N N 38 OOJ C24 H3 SING N N 39 OOJ C27 H4 SING N N 40 OOJ C27 H5 SING N N 41 OOJ C27 H6 SING N N 42 OOJ C32 H7 SING N N 43 OOJ C9 H9 SING N N 44 OOJ C10 H10 SING N N 45 OOJ N11 H11 SING N N 46 OOJ N14 H12 SING N N 47 OOJ C20 H13 SING N N 48 OOJ C20 H14 SING N N 49 OOJ C25 H15 SING N N 50 OOJ C28 H16 SING N N 51 # # 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 OOJ SMILES ACDLabs 12.01 "C(F)(F)(c4cc(NC(Nc3nnc(SCC=2N=C1C=CC(C)=CN1C(=O)C=2)s3)=O)ccc4)F" OOJ InChI InChI 1.03 "InChI=1S/C20H15F3N6O2S2/c1-11-5-6-15-24-14(8-16(30)29(15)9-11)10-32-19-28-27-18(33-19)26-17(31)25-13-4-2-3-12(7-13)20(21,22)23/h2-9H,10H2,1H3,(H2,25,26,27,31)" OOJ InChIKey InChI 1.03 OQDBRNRNKHKMSL-UHFFFAOYSA-N OOJ SMILES_CANONICAL CACTVS 3.385 "CC1=CN2C(=O)C=C(CSc3sc(NC(=O)Nc4cccc(c4)C(F)(F)F)nn3)N=C2C=C1" OOJ SMILES CACTVS 3.385 "CC1=CN2C(=O)C=C(CSc3sc(NC(=O)Nc4cccc(c4)C(F)(F)F)nn3)N=C2C=C1" OOJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CN2C(=NC(=CC2=O)CSc3nnc(s3)NC(=O)Nc4cccc(c4)C(F)(F)F)C=C1" OOJ SMILES "OpenEye OEToolkits" 2.0.7 "CC1=CN2C(=NC(=CC2=O)CSc3nnc(s3)NC(=O)Nc4cccc(c4)C(F)(F)F)C=C1" # # 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 OOJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-{[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]urea" OOJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[5-[(7-methyl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OOJ "Create component" 2019-07-02 RCSB OOJ "Initial release" 2019-10-09 RCSB ##