data_S9D # _chem_comp.id S9D _chem_comp.name "2-[4-[(3~{S})-pyrazolidin-3-yl]phenoxy]pyrimidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-06 _chem_comp.pdbx_modified_date 2020-04-17 _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 242.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S9D _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 5RAR _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 S9D C10 C1 C 0 1 N N S -27.218 100.294 134.214 3.296 0.054 0.620 C10 S9D 1 S9D C15 C2 C 0 1 Y N N -27.134 101.409 136.562 1.389 -0.710 -0.809 C15 S9D 2 S9D C01 C3 C 0 1 Y N N -30.189 98.126 141.649 -4.856 1.525 -0.176 C01 S9D 3 S9D C02 C4 C 0 1 Y N N -30.037 98.146 140.277 -3.525 1.813 0.081 C02 S9D 4 S9D C04 C5 C 0 1 Y N N -28.090 99.406 140.487 -3.027 -0.426 -0.091 C04 S9D 5 S9D C06 C6 C 0 1 Y N N -27.001 100.145 138.565 -0.798 -1.061 0.109 C06 S9D 6 S9D C07 C7 C 0 1 Y N N -26.970 98.949 137.771 -0.329 -0.692 1.362 C07 S9D 7 S9D C08 C8 C 0 1 Y N N -27.024 99.018 136.377 0.993 -0.324 1.523 C08 S9D 8 S9D C09 C9 C 0 1 Y N N -27.087 100.235 135.752 1.852 -0.337 0.440 C09 S9D 9 S9D C11 C10 C 0 1 N N N -26.512 99.479 133.416 3.538 1.493 0.110 C11 S9D 10 S9D C12 C11 C 0 1 N N N -26.776 100.062 132.055 4.918 1.432 -0.575 C12 S9D 11 S9D C16 C12 C 0 1 Y N N -27.077 101.352 137.975 0.065 -1.069 -0.977 C16 S9D 12 S9D C18 C13 C 0 1 Y N N -29.235 98.781 142.404 -5.219 0.205 -0.388 C18 S9D 13 S9D N03 N1 N 0 1 Y N N -28.982 98.780 139.735 -2.647 0.824 0.116 N03 S9D 14 S9D N13 N2 N 0 1 N N N -27.238 101.544 132.272 5.389 0.038 -0.410 N13 S9D 15 S9D N14 N3 N 0 1 N N N -27.155 101.747 133.570 4.176 -0.777 -0.244 N14 S9D 16 S9D N17 N4 N 0 1 Y N N -28.216 99.394 141.804 -4.289 -0.735 -0.344 N17 S9D 17 S9D O05 O1 O 0 1 N N N -26.967 100.072 139.932 -2.100 -1.414 -0.054 O05 S9D 18 S9D H1 H1 H 0 1 N N N -28.267 100.008 134.048 3.589 -0.037 1.666 H1 S9D 19 S9D H2 H2 H 0 1 N N N -27.216 102.373 136.081 2.061 -0.715 -1.654 H2 S9D 20 S9D H3 H3 H 0 1 N N N -31.021 97.618 142.114 -5.595 2.312 -0.206 H3 S9D 21 S9D H4 H4 H 0 1 N N N -30.761 97.656 139.643 -3.208 2.831 0.250 H4 S9D 22 S9D H5 H5 H 0 1 N N N -26.904 97.987 138.257 -0.999 -0.686 2.209 H5 S9D 23 S9D H6 H6 H 0 1 N N N -27.016 98.111 135.791 1.358 -0.037 2.498 H6 S9D 24 S9D H7 H7 H 0 1 N N N -26.874 98.443 133.483 2.769 1.776 -0.608 H7 S9D 25 S9D H8 H8 H 0 1 N N N -25.440 99.510 133.662 3.556 2.194 0.944 H8 S9D 26 S9D H9 H9 H 0 1 N N N -27.566 99.491 131.546 4.822 1.674 -1.634 H9 S9D 27 S9D H10 H10 H 0 1 N N N -25.858 100.037 131.449 5.610 2.122 -0.092 H10 S9D 28 S9D H11 H11 H 0 1 N N N -27.094 102.256 138.566 -0.297 -1.355 -1.954 H11 S9D 29 S9D H12 H12 H 0 1 N N N -29.316 98.796 143.481 -6.249 -0.054 -0.586 H12 S9D 30 S9D H13 H13 H 0 1 N N N -26.637 102.174 131.780 5.919 -0.262 -1.214 H13 S9D 31 S9D H14 H14 H 0 1 N N N -26.293 102.198 133.802 3.737 -0.958 -1.134 H14 S9D 32 # # 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 S9D C12 N13 SING N N 1 S9D C12 C11 SING N N 2 S9D N13 N14 SING N N 3 S9D C11 C10 SING N N 4 S9D N14 C10 SING N N 5 S9D C10 C09 SING N N 6 S9D C09 C08 DOUB Y N 7 S9D C09 C15 SING Y N 8 S9D C08 C07 SING Y N 9 S9D C15 C16 DOUB Y N 10 S9D C07 C06 DOUB Y N 11 S9D C16 C06 SING Y N 12 S9D C06 O05 SING N N 13 S9D N03 C02 DOUB Y N 14 S9D N03 C04 SING Y N 15 S9D O05 C04 SING N N 16 S9D C02 C01 SING Y N 17 S9D C04 N17 DOUB Y N 18 S9D C01 C18 DOUB Y N 19 S9D N17 C18 SING Y N 20 S9D C10 H1 SING N N 21 S9D C15 H2 SING N N 22 S9D C01 H3 SING N N 23 S9D C02 H4 SING N N 24 S9D C07 H5 SING N N 25 S9D C08 H6 SING N N 26 S9D C11 H7 SING N N 27 S9D C11 H8 SING N N 28 S9D C12 H9 SING N N 29 S9D C12 H10 SING N N 30 S9D C16 H11 SING N N 31 S9D C18 H12 SING N N 32 S9D N13 H13 SING N N 33 S9D N14 H14 SING N N 34 # # 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 S9D InChI InChI 1.03 "InChI=1S/C13H14N4O/c1-7-14-13(15-8-1)18-11-4-2-10(3-5-11)12-6-9-16-17-12/h1-5,7-8,12,16-17H,6,9H2/t12-/m0/s1" S9D InChIKey InChI 1.03 IZVIOVJMKGPYAR-LBPRGKRZSA-N S9D SMILES_CANONICAL CACTVS 3.385 "C1C[C@H](NN1)c2ccc(Oc3ncccn3)cc2" S9D SMILES CACTVS 3.385 "C1C[CH](NN1)c2ccc(Oc3ncccn3)cc2" S9D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnc(nc1)Oc2ccc(cc2)[C@@H]3CCNN3" S9D SMILES "OpenEye OEToolkits" 2.0.6 "c1cnc(nc1)Oc2ccc(cc2)C3CCNN3" # _pdbx_chem_comp_identifier.comp_id S9D _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[4-[(3~{S})-pyrazolidin-3-yl]phenoxy]pyrimidine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S9D "Create component" 2020-03-06 RCSB S9D "Initial release" 2020-04-22 RCSB ##