data_2YQ # _chem_comp.id 2YQ _chem_comp.name "(8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 F2 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Talazoparib _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-13 _chem_comp.pdbx_modified_date 2021-03-01 _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 380.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2YQ _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 4PJT _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 2YQ N1 N1 N 0 1 N N N -40.407 6.031 -10.033 0.857 0.275 2.161 N1 2YQ 1 2YQ N3 N2 N 0 1 N N N -37.973 8.792 -8.263 0.262 -0.140 -1.887 N3 2YQ 2 2YQ C4 C1 C 0 1 N N N -41.662 7.736 -11.107 -0.323 2.367 2.246 C4 2YQ 3 2YQ C5 C2 C 0 1 N N R -38.479 6.427 -8.591 1.273 -1.056 0.150 C5 2YQ 4 2YQ C6 C3 C 0 1 N N S -38.016 7.491 -7.597 0.417 -1.361 -1.083 C6 2YQ 5 2YQ C7 C4 C 0 1 Y N N -38.921 9.160 -9.119 -0.234 1.003 -1.259 C7 2YQ 6 2YQ C8 C5 C 0 1 Y N N -39.131 10.516 -9.329 -0.912 1.985 -1.952 C8 2YQ 7 2YQ C10 C6 C 0 1 Y N N -41.022 10.039 -10.746 -1.224 3.255 0.076 C10 2YQ 8 2YQ C13 C7 C 0 1 Y N N -34.319 6.639 -7.456 -3.317 -1.578 -0.576 C13 2YQ 9 2YQ C15 C8 C 0 1 Y N N -35.409 5.741 -5.541 -2.293 -3.461 0.497 C15 2YQ 10 2YQ C17 C9 C 0 1 Y N N -38.731 5.196 -7.860 2.685 -0.751 -0.282 C17 2YQ 11 2YQ F2 F1 F 0 1 N N N -33.114 5.374 -5.855 -4.646 -3.187 0.548 F2 2YQ 12 2YQ C14 C10 C 0 1 Y N N -34.253 5.927 -6.276 -3.429 -2.746 0.160 C14 2YQ 13 2YQ C12 C11 C 0 1 Y N N -35.545 7.171 -7.867 -2.073 -1.131 -0.977 C12 2YQ 14 2YQ C16 C12 C 0 1 Y N N -36.633 6.267 -5.944 -1.049 -3.015 0.090 C16 2YQ 15 2YQ C11 C13 C 0 1 Y N N -36.698 6.987 -7.116 -0.939 -1.849 -0.644 C11 2YQ 16 2YQ N6 N3 N 0 1 Y N N -39.651 4.949 -6.902 3.051 0.220 -1.078 N6 2YQ 17 2YQ C18 C14 C 0 1 Y N N -39.468 3.676 -6.466 4.373 0.194 -1.243 C18 2YQ 18 2YQ N5 N4 N 0 1 Y N N -38.438 3.094 -7.116 4.868 -0.798 -0.551 N5 2YQ 19 2YQ N4 N5 N 0 1 Y N N -37.967 4.098 -7.964 3.787 -1.426 0.089 N4 2YQ 20 2YQ C19 C15 C 0 1 N N N -36.799 3.728 -8.806 3.848 -2.586 0.981 C19 2YQ 21 2YQ C3 C16 C 0 1 N N N -39.600 6.903 -9.440 0.702 0.134 0.879 C3 2YQ 22 2YQ C2 C17 C 0 1 Y N N -39.791 8.252 -9.680 -0.032 1.147 0.123 C2 2YQ 23 2YQ C9 C18 C 0 1 Y N N -40.159 10.944 -10.130 -1.401 3.103 -1.286 C9 2YQ 24 2YQ F1 F2 F 0 1 N N N -40.323 12.244 -10.276 -2.059 4.057 -1.981 F1 2YQ 25 2YQ C1 C19 C 0 1 Y N N -40.844 8.684 -10.497 -0.542 2.277 0.797 C1 2YQ 26 2YQ O O1 O 0 1 N N N -42.593 8.036 -11.858 -0.742 3.319 2.880 O 2YQ 27 2YQ N2 N6 N 0 1 N N N -41.444 6.467 -10.872 0.352 1.372 2.861 N2 2YQ 28 2YQ H1 H1 H 0 1 N N N -37.109 8.824 -8.766 0.498 -0.128 -2.828 H1 2YQ 29 2YQ H2 H2 H 0 1 N N N -37.628 6.239 -9.262 1.276 -1.921 0.813 H2 2YQ 30 2YQ H3 H3 H 0 1 N N N -38.724 7.526 -6.756 0.904 -2.131 -1.682 H3 2YQ 31 2YQ H4 H4 H 0 1 N N N -38.481 11.239 -8.859 -1.063 1.884 -3.017 H4 2YQ 32 2YQ H5 H5 H 0 1 N N N -41.809 10.383 -11.400 -1.613 4.127 0.580 H5 2YQ 33 2YQ H6 H6 H 0 1 N N N -33.433 6.784 -8.056 -4.203 -1.020 -0.840 H6 2YQ 34 2YQ H7 H7 H 0 1 N N N -35.361 5.170 -4.626 -2.378 -4.372 1.072 H7 2YQ 35 2YQ H8 H8 H 0 1 N N N -35.596 7.736 -8.786 -1.985 -0.221 -1.551 H8 2YQ 36 2YQ H9 H9 H 0 1 N N N -37.519 6.113 -5.346 -0.164 -3.578 0.347 H9 2YQ 37 2YQ H10 H10 H 0 1 N N N -40.064 3.196 -5.704 4.943 0.881 -1.851 H10 2YQ 38 2YQ H11 H11 H 0 1 N N N -36.510 2.688 -8.596 3.751 -3.500 0.395 H11 2YQ 39 2YQ H12 H12 H 0 1 N N N -37.067 3.827 -9.868 4.802 -2.591 1.507 H12 2YQ 40 2YQ H13 H13 H 0 1 N N N -35.956 4.396 -8.577 3.034 -2.531 1.705 H13 2YQ 41 2YQ H14 H14 H 0 1 N N N -42.035 5.786 -11.304 0.490 1.422 3.820 H14 2YQ 42 # # 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 2YQ O C4 DOUB N N 1 2YQ C4 N2 SING N N 2 2YQ C4 C1 SING N N 3 2YQ N2 N1 SING N N 4 2YQ C10 C1 DOUB Y N 5 2YQ C10 C9 SING Y N 6 2YQ C1 C2 SING Y N 7 2YQ F1 C9 SING N N 8 2YQ C9 C8 DOUB Y N 9 2YQ N1 C3 DOUB N N 10 2YQ C2 C3 SING N N 11 2YQ C2 C7 DOUB Y N 12 2YQ C3 C5 SING N N 13 2YQ C8 C7 SING Y N 14 2YQ C7 N3 SING N N 15 2YQ C19 N4 SING N N 16 2YQ C5 C17 SING N N 17 2YQ C5 C6 SING N N 18 2YQ N3 C6 SING N N 19 2YQ N4 C17 SING Y N 20 2YQ N4 N5 SING Y N 21 2YQ C12 C13 DOUB Y N 22 2YQ C12 C11 SING Y N 23 2YQ C17 N6 DOUB Y N 24 2YQ C6 C11 SING N N 25 2YQ C13 C14 SING Y N 26 2YQ N5 C18 DOUB Y N 27 2YQ C11 C16 DOUB Y N 28 2YQ N6 C18 SING Y N 29 2YQ C14 F2 SING N N 30 2YQ C14 C15 DOUB Y N 31 2YQ C16 C15 SING Y N 32 2YQ N3 H1 SING N N 33 2YQ C5 H2 SING N N 34 2YQ C6 H3 SING N N 35 2YQ C8 H4 SING N N 36 2YQ C10 H5 SING N N 37 2YQ C13 H6 SING N N 38 2YQ C15 H7 SING N N 39 2YQ C12 H8 SING N N 40 2YQ C16 H9 SING N N 41 2YQ C18 H10 SING N N 42 2YQ C19 H11 SING N N 43 2YQ C19 H12 SING N N 44 2YQ C19 H13 SING N N 45 2YQ N2 H14 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 2YQ SMILES ACDLabs 12.01 "Fc1ccc(cc1)C5Nc2c3c(cc(F)c2)C(=O)NN=C3C5c4ncnn4C" 2YQ InChI InChI 1.03 "InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1" 2YQ InChIKey InChI 1.03 HWGQMRYQVZSGDQ-HZPDHXFCSA-N 2YQ SMILES_CANONICAL CACTVS 3.385 "Cn1ncnc1[C@@H]2[C@H](Nc3cc(F)cc4C(=O)NN=C2c34)c5ccc(F)cc5" 2YQ SMILES CACTVS 3.385 "Cn1ncnc1[CH]2[CH](Nc3cc(F)cc4C(=O)NN=C2c34)c5ccc(F)cc5" 2YQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cn1c(ncn1)[C@@H]2[C@H](Nc3cc(cc4c3C2=NNC4=O)F)c5ccc(cc5)F" 2YQ SMILES "OpenEye OEToolkits" 1.9.2 "Cn1c(ncn1)C2C(Nc3cc(cc4c3C2=NNC4=O)F)c5ccc(cc5)F" # _pdbx_chem_comp_identifier.comp_id 2YQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-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 2YQ "Create component" 2014-05-13 RCSB 2YQ "Modify descriptor" 2014-09-05 RCSB 2YQ "Initial release" 2014-09-24 RCSB 2YQ "Modify synonyms" 2020-10-28 RCSB 2YQ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2YQ _pdbx_chem_comp_synonyms.name Talazoparib _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##