data_KZQ # _chem_comp.id KZQ _chem_comp.name "(4S)-4-(4-fluorophenyl)-N-(2H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 F N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-28 _chem_comp.pdbx_modified_date 2014-10-03 _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 365.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KZQ _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 4PNK _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 KZQ CAA CAA C 0 1 Y N N -25.040 26.516 16.360 -5.031 -0.971 0.795 CAA KZQ 1 KZQ NAB NAB N 0 1 Y N N -25.621 25.393 16.854 -6.161 -0.447 0.298 NAB KZQ 2 KZQ NAC NAC N 0 1 Y N N -24.831 24.826 17.720 -5.884 0.768 -0.340 NAC KZQ 3 KZQ CAD CAD C 0 1 Y N N -23.702 25.527 17.860 -4.589 1.014 -0.250 CAD KZQ 4 KZQ CAE CAE C 0 1 Y N N -23.779 26.617 17.020 -3.994 -0.109 0.491 CAE KZQ 5 KZQ CAF CAF C 0 1 Y N N -22.614 25.346 18.642 -3.745 2.057 -0.691 CAF KZQ 6 KZQ CAG CAG C 0 1 Y N N -21.606 26.279 18.558 -2.417 2.004 -0.426 CAG KZQ 7 KZQ CAH CAH C 0 1 Y N N -21.639 27.392 17.718 -1.847 0.934 0.280 CAH KZQ 8 KZQ CAI CAI C 0 1 Y N N -22.771 27.582 16.934 -2.604 -0.104 0.735 CAI KZQ 9 KZQ NAJ NAJ N 0 1 N N N -20.601 28.288 17.728 -0.469 0.934 0.525 NAJ KZQ 10 KZQ CAK CAK C 0 1 N N N -19.483 28.238 18.530 0.381 1.409 -0.408 CAK KZQ 11 KZQ OAL OAL O 0 1 N N N -19.165 27.392 19.366 -0.053 1.977 -1.394 OAL KZQ 12 KZQ CAM CAM C 0 1 N N N -18.518 29.369 18.410 1.778 1.247 -0.241 CAM KZQ 13 KZQ CAN CAN C 0 1 N N N -18.188 30.111 19.536 2.481 2.055 0.581 CAN KZQ 14 KZQ NAO NAO N 0 1 N N N -17.330 31.138 19.451 3.829 1.898 0.742 NAO KZQ 15 KZQ CAP CAP C 0 1 N N N -16.757 31.466 18.286 4.546 0.956 0.115 CAP KZQ 16 KZQ NAQ NAQ N 0 1 N N N -17.005 30.795 17.150 3.985 0.075 -0.736 NAQ KZQ 17 KZQ CAR CAR C 0 1 N N S -17.898 29.639 17.103 2.534 0.157 -0.974 CAR KZQ 18 KZQ CAS CAS C 0 1 N N N -18.800 29.783 20.876 1.767 3.148 1.334 CAS KZQ 19 KZQ OAT OAT O 0 1 N N N -15.960 32.432 18.254 5.742 0.894 0.322 OAT KZQ 20 KZQ CAU CAU C 0 1 Y N N -17.139 28.377 16.864 1.921 -1.167 -0.597 CAU KZQ 21 KZQ CAV CAV C 0 1 Y N N -17.253 27.725 15.635 2.158 -1.707 0.654 CAV KZQ 22 KZQ CAW CAW C 0 1 Y N N -16.576 26.533 15.407 1.596 -2.921 1.000 CAW KZQ 23 KZQ CAX CAX C 0 1 Y N N -15.802 25.985 16.410 0.796 -3.597 0.095 CAX KZQ 24 KZQ CAY CAY C 0 1 Y N N -15.681 26.606 17.643 0.560 -3.055 -1.157 CAY KZQ 25 KZQ CAZ CAZ C 0 1 Y N N -16.346 27.804 17.875 1.118 -1.839 -1.500 CAZ KZQ 26 KZQ FBA FBA F 0 1 N N N -15.148 24.856 16.167 0.247 -4.784 0.433 FBA KZQ 27 KZQ HAA HAA H 0 1 N N N -25.447 27.191 15.622 -4.948 -1.899 1.340 HAA KZQ 28 KZQ HAF HAF H 0 1 N N N -22.539 24.500 19.309 -4.156 2.892 -1.237 HAF KZQ 29 KZQ HAG HAG H 0 1 N N N -20.735 26.141 19.181 -1.781 2.807 -0.767 HAG KZQ 30 KZQ HAI HAI H 0 1 N N N -22.868 28.440 16.285 -2.143 -0.916 1.277 HAI KZQ 31 KZQ HNAJ HNAJ H 0 0 N N N -20.662 29.055 17.089 -0.125 0.592 1.365 HNAJ KZQ 32 KZQ HNAO HNAO H 0 0 N N N -17.114 31.668 20.271 4.292 2.502 1.342 HNAO KZQ 33 KZQ HNAQ HNAQ H 0 0 N N N -16.563 31.097 16.305 4.523 -0.599 -1.179 HNAQ KZQ 34 KZQ HAR HAR H 0 1 N N N -18.669 29.773 16.330 2.379 0.303 -2.043 HAR KZQ 35 KZQ HAS HAS H 0 1 N N N -18.415 30.479 21.636 1.344 2.740 2.252 HAS KZQ 36 KZQ HASA HASA H 0 0 N N N -19.894 29.878 20.812 2.473 3.940 1.580 HASA KZQ 37 KZQ HASB HASB H 0 0 N N N -18.537 28.752 21.157 0.967 3.553 0.714 HASB KZQ 38 KZQ HAV HAV H 0 1 N N N -17.871 28.149 14.857 2.782 -1.179 1.360 HAV KZQ 39 KZQ HAW HAW H 0 1 N N N -16.655 26.038 14.450 1.782 -3.342 1.977 HAW KZQ 40 KZQ HAY HAY H 0 1 N N N -15.074 26.162 18.418 -0.064 -3.582 -1.864 HAY KZQ 41 KZQ HAZ HAZ H 0 1 N N N -16.254 28.296 18.832 0.930 -1.414 -2.475 HAZ KZQ 42 KZQ HNAB HNAB H 0 0 N N N -26.523 25.051 16.591 -7.041 -0.849 0.370 HNAB KZQ 43 # 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 KZQ CAA NAB SING Y N 1 KZQ CAA CAE DOUB Y N 2 KZQ CAA HAA SING N N 3 KZQ NAB NAC SING Y N 4 KZQ NAC CAD DOUB Y N 5 KZQ CAE CAD SING Y N 6 KZQ CAD CAF SING Y N 7 KZQ CAI CAE SING Y N 8 KZQ CAG CAF DOUB Y N 9 KZQ CAF HAF SING N N 10 KZQ CAH CAG SING Y N 11 KZQ CAG HAG SING N N 12 KZQ CAI CAH DOUB Y N 13 KZQ CAH NAJ SING N N 14 KZQ CAI HAI SING N N 15 KZQ NAJ CAK SING N N 16 KZQ NAJ HNAJ SING N N 17 KZQ CAM CAK SING N N 18 KZQ CAK OAL DOUB N N 19 KZQ CAR CAM SING N N 20 KZQ CAM CAN DOUB N N 21 KZQ NAO HNAO SING N N 22 KZQ NAO CAN SING N N 23 KZQ CAN CAS SING N N 24 KZQ CAP NAO SING N N 25 KZQ NAQ CAP SING N N 26 KZQ OAT CAP DOUB N N 27 KZQ CAR NAQ SING N N 28 KZQ NAQ HNAQ SING N N 29 KZQ CAU CAR SING N N 30 KZQ CAR HAR SING N N 31 KZQ CAS HAS SING N N 32 KZQ CAS HASA SING N N 33 KZQ CAS HASB SING N N 34 KZQ CAV CAU DOUB Y N 35 KZQ CAU CAZ SING Y N 36 KZQ CAW CAV SING Y N 37 KZQ CAV HAV SING N N 38 KZQ CAW CAX DOUB Y N 39 KZQ CAW HAW SING N N 40 KZQ FBA CAX SING N N 41 KZQ CAX CAY SING Y N 42 KZQ CAY CAZ DOUB Y N 43 KZQ CAY HAY SING N N 44 KZQ CAZ HAZ SING N N 45 KZQ NAB HNAB SING N N 46 # 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 KZQ SMILES ACDLabs 12.01 "Fc1ccc(cc1)C4NC(=O)NC(=C4C(=O)Nc2cc3cnnc3cc2)C" KZQ InChI InChI 1.03 "InChI=1S/C19H16FN5O2/c1-10-16(17(24-19(27)22-10)11-2-4-13(20)5-3-11)18(26)23-14-6-7-15-12(8-14)9-21-25-15/h2-9,17H,1H3,(H,21,25)(H,23,26)(H2,22,24,27)/t17-/m0/s1" KZQ InChIKey InChI 1.03 HEAIGWIZTYAQTC-KRWDZBQOSA-N KZQ SMILES_CANONICAL CACTVS 3.385 "CC1=C([C@@H](NC(=O)N1)c2ccc(F)cc2)C(=O)Nc3ccc4n[nH]cc4c3" KZQ SMILES CACTVS 3.385 "CC1=C([CH](NC(=O)N1)c2ccc(F)cc2)C(=O)Nc3ccc4n[nH]cc4c3" KZQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C([C@@H](NC(=O)N1)c2ccc(cc2)F)C(=O)Nc3ccc4c(c3)c[nH]n4" KZQ SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C(C(NC(=O)N1)c2ccc(cc2)F)C(=O)Nc3ccc4c(c3)c[nH]n4" # 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 KZQ "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-4-(4-fluorophenyl)-N-(2H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide" KZQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-4-(4-fluorophenyl)-N-(2H-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-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 KZQ "Create component" 2014-05-28 RCSB KZQ "Initial release" 2014-10-08 RCSB #