data_7U3 # _chem_comp.id 7U3 _chem_comp.name "7-fluoranyl-4-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-phthalazin-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 F N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-12 _chem_comp.pdbx_modified_date 2017-01-20 _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 263.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7U3 _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 5WRZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 7U3 CAG C1 C 0 1 N N N -12.274 -6.642 10.461 -4.870 -0.635 0.570 CAG 7U3 1 7U3 CAF C2 C 0 1 N N N -10.936 -6.215 10.933 -5.903 0.181 -0.230 CAF 7U3 2 7U3 NAK N1 N 0 1 N N N -10.097 -7.396 10.553 -5.230 1.423 -0.667 NAK 7U3 3 7U3 CAH C3 C 0 1 N N N -10.644 -7.983 9.292 -3.781 1.103 -0.717 CAH 7U3 4 7U3 CAS C4 C 0 1 N N R -11.986 -7.210 9.055 -3.573 0.205 0.529 CAS 7U3 5 7U3 CAI C5 C 0 1 N N N -11.963 -6.127 7.994 -2.349 -0.696 0.348 CAI 7U3 6 7U3 OAM O1 O 0 1 N N N -10.680 -5.422 8.042 -1.168 0.107 0.313 OAM 7U3 7 7U3 CAO C6 C 0 1 N N N -10.382 -4.393 7.172 0.014 -0.543 0.157 CAO 7U3 8 7U3 NAJ N2 N 0 1 N N N -11.214 -3.942 6.228 0.035 -1.841 0.042 NAJ 7U3 9 7U3 NAL N3 N 0 1 N N N -10.936 -3.020 5.420 1.217 -2.563 -0.126 NAL 7U3 10 7U3 CAP C7 C 0 1 N N N -9.712 -2.332 5.504 2.420 -1.954 -0.179 CAP 7U3 11 7U3 OAA O2 O 0 1 N N N -9.461 -1.424 4.697 3.438 -2.606 -0.326 OAA 7U3 12 7U3 CAR C8 C 0 1 Y N N -8.812 -2.720 6.505 2.480 -0.492 -0.056 CAR 7U3 13 7U3 CAQ C9 C 0 1 Y N N -9.141 -3.784 7.342 1.268 0.216 0.112 CAQ 7U3 14 7U3 CAD C10 C 0 1 Y N N -8.242 -4.203 8.341 1.291 1.606 0.226 CAD 7U3 15 7U3 CAC C11 C 0 1 Y N N -7.006 -3.557 8.485 2.485 2.271 0.179 CAC 7U3 16 7U3 CAN C12 C 0 1 Y N N -6.694 -2.508 7.625 3.681 1.579 0.018 CAN 7U3 17 7U3 FAB F1 F 0 1 N N N -5.600 -1.853 7.743 4.847 2.260 -0.026 FAB 7U3 18 7U3 CAE C13 C 0 1 Y N N -7.571 -2.087 6.646 3.687 0.204 -0.102 CAE 7U3 19 7U3 H1 H1 H 0 1 N N N -12.965 -5.788 10.408 -5.204 -0.765 1.599 H1 7U3 20 7U3 H2 H2 H 0 1 N N N -12.697 -7.415 11.120 -4.709 -1.605 0.100 H2 7U3 21 7U3 H3 H3 H 0 1 N N N -10.601 -5.302 10.420 -6.233 -0.388 -1.099 H3 7U3 22 7U3 H4 H4 H 0 1 N N N -10.927 -6.049 12.020 -6.757 0.420 0.404 H4 7U3 23 7U3 H5 H5 H 0 1 N N N -10.126 -8.079 11.283 -5.411 2.178 -0.022 H5 7U3 24 7U3 H7 H7 H 0 1 N N N -10.831 -9.060 9.413 -3.538 0.558 -1.629 H7 7U3 25 7U3 H8 H8 H 0 1 N N N -9.949 -7.823 8.454 -3.183 2.012 -0.643 H8 7U3 26 7U3 H9 H9 H 0 1 N N N -12.768 -7.942 8.804 -3.477 0.811 1.430 H9 7U3 27 7U3 H10 H10 H 0 1 N N N -12.780 -5.414 8.180 -2.288 -1.396 1.181 H10 7U3 28 7U3 H11 H11 H 0 1 N N N -12.093 -6.583 7.002 -2.440 -1.250 -0.586 H11 7U3 29 7U3 H12 H12 H 0 1 N N N -11.593 -2.772 4.708 1.173 -3.528 -0.206 H12 7U3 30 7U3 H13 H13 H 0 1 N N N -8.504 -5.021 8.996 0.370 2.155 0.351 H13 7U3 31 7U3 H14 H14 H 0 1 N N N -6.309 -3.868 9.249 2.500 3.347 0.268 H14 7U3 32 7U3 H15 H15 H 0 1 N N N -7.301 -1.272 5.991 4.618 -0.328 -0.230 H15 7U3 33 # 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 7U3 OAA CAP DOUB N N 1 7U3 NAL CAP SING N N 2 7U3 NAL NAJ SING N N 3 7U3 CAP CAR SING N N 4 7U3 NAJ CAO DOUB N N 5 7U3 CAR CAE DOUB Y N 6 7U3 CAR CAQ SING Y N 7 7U3 CAE CAN SING Y N 8 7U3 CAO CAQ SING N N 9 7U3 CAO OAM SING N N 10 7U3 CAQ CAD DOUB Y N 11 7U3 CAN FAB SING N N 12 7U3 CAN CAC DOUB Y N 13 7U3 CAI OAM SING N N 14 7U3 CAI CAS SING N N 15 7U3 CAD CAC SING Y N 16 7U3 CAS CAH SING N N 17 7U3 CAS CAG SING N N 18 7U3 CAH NAK SING N N 19 7U3 CAG CAF SING N N 20 7U3 NAK CAF SING N N 21 7U3 CAG H1 SING N N 22 7U3 CAG H2 SING N N 23 7U3 CAF H3 SING N N 24 7U3 CAF H4 SING N N 25 7U3 NAK H5 SING N N 26 7U3 CAH H7 SING N N 27 7U3 CAH H8 SING N N 28 7U3 CAS H9 SING N N 29 7U3 CAI H10 SING N N 30 7U3 CAI H11 SING N N 31 7U3 NAL H12 SING N N 32 7U3 CAD H13 SING N N 33 7U3 CAC H14 SING N N 34 7U3 CAE H15 SING N N 35 # 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 7U3 InChI InChI 1.03 "InChI=1S/C13H14FN3O2/c14-9-1-2-10-11(5-9)12(18)16-17-13(10)19-7-8-3-4-15-6-8/h1-2,5,8,15H,3-4,6-7H2,(H,16,18)/t8-/m1/s1" 7U3 InChIKey InChI 1.03 PARCVGQDXZYJOY-MRVPVSSYSA-N 7U3 SMILES_CANONICAL CACTVS 3.385 "Fc1ccc2C(=NNC(=O)c2c1)OC[C@@H]3CCNC3" 7U3 SMILES CACTVS 3.385 "Fc1ccc2C(=NNC(=O)c2c1)OC[CH]3CCNC3" 7U3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1F)C(=O)NN=C2OC[C@@H]3CCNC3" 7U3 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1F)C(=O)NN=C2OCC3CCNC3" # 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 7U3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-fluoranyl-4-[[(3~{R})-pyrrolidin-3-yl]methoxy]-2~{H}-phthalazin-1-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 7U3 "Create component" 2016-12-12 PDBJ 7U3 "Initial release" 2017-01-25 RCSB #