data_JSW # _chem_comp.id JSW _chem_comp.name "[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 F2 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms DHP77 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-25 _chem_comp.pdbx_modified_date 2020-06-17 _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 377.388 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JSW _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 6R5F _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 JSW C10 C1 C 0 1 N N N 11.366 11.156 9.753 0.120 2.963 -0.472 C10 JSW 1 JSW C13 C2 C 0 1 N N N 11.598 12.224 8.695 1.043 1.828 -0.834 C13 JSW 2 JSW C17 C3 C 0 1 N N N 14.774 13.482 9.549 4.037 2.248 1.053 C17 JSW 3 JSW C20 C4 C 0 1 Y N N 13.415 13.312 6.232 2.497 -0.808 -0.159 C20 JSW 4 JSW C21 C5 C 0 1 Y N N 14.334 12.328 5.866 2.829 -1.864 -0.987 C21 JSW 5 JSW C22 C6 C 0 1 Y N N 14.432 11.964 4.539 2.241 -3.103 -0.799 C22 JSW 6 JSW C24 C7 C 0 1 Y N N 13.648 12.493 3.545 1.321 -3.285 0.220 C24 JSW 7 JSW C01 C8 C 0 1 N N N 5.394 9.131 13.586 -6.003 -1.675 -0.550 C01 JSW 8 JSW C02 C9 C 0 1 Y N N 6.507 8.949 12.613 -4.764 -0.975 -0.056 C02 JSW 9 JSW C05 C10 C 0 1 Y N N 8.359 9.047 11.554 -3.162 0.443 0.204 C05 JSW 10 JSW C08 C11 C 0 1 N N N 10.423 8.894 10.232 -1.212 1.470 1.021 C08 JSW 11 JSW C09 C12 C 0 1 N N N 10.686 9.926 9.145 -0.401 2.766 0.954 C09 JSW 12 JSW C11 C13 C 0 1 N N N 10.515 11.709 10.912 -1.065 2.987 -1.442 C11 JSW 13 JSW C12 C14 C 0 1 N N N 10.206 10.613 11.930 -1.856 1.685 -1.305 C12 JSW 14 JSW C18 C15 C 0 1 N N N 14.593 14.282 8.261 4.267 0.761 0.670 C18 JSW 15 JSW C19 C16 C 0 1 N N S 13.276 13.785 7.662 3.137 0.540 -0.365 C19 JSW 16 JSW C25 C17 C 0 1 Y N N 12.744 13.444 3.944 0.990 -2.227 1.049 C25 JSW 17 JSW C27 C18 C 0 1 Y N N 12.598 13.859 5.245 1.575 -0.987 0.855 C27 JSW 18 JSW F23 F1 F 0 1 N N N 15.378 11.055 4.183 2.565 -4.135 -1.609 F23 JSW 19 JSW F26 F2 F 0 1 N N N 11.958 14.011 3.002 0.093 -2.403 2.043 F26 JSW 20 JSW N03 N1 N 0 1 Y N N 6.370 8.136 11.572 -3.965 -1.397 0.881 N03 JSW 21 JSW N04 N2 N 0 1 Y N N 7.562 8.206 10.882 -3.006 -0.554 1.040 N04 JSW 22 JSW N07 N3 N 0 1 N N N 9.589 9.470 11.284 -2.334 1.543 0.076 N07 JSW 23 JSW N15 N4 N 0 1 N N N 12.840 12.713 8.578 2.161 1.612 -0.112 N15 JSW 24 JSW N16 N5 N 0 1 N N N 13.951 12.288 9.361 2.559 2.359 0.967 N16 JSW 25 JSW O06 O1 O 0 1 Y N N 7.758 9.551 12.670 -4.277 0.197 -0.508 O06 JSW 26 JSW O14 O2 O 0 1 N N N 10.682 12.645 8.001 0.780 1.108 -1.774 O14 JSW 27 JSW H1 H1 H 0 1 N N N 12.341 10.848 10.158 0.662 3.907 -0.535 H1 JSW 28 JSW H2 H2 H 0 1 N N N 15.830 13.207 9.690 4.385 2.447 2.067 H2 JSW 29 JSW H3 H3 H 0 1 N N N 14.426 14.061 10.417 4.521 2.914 0.339 H3 JSW 30 JSW H4 H4 H 0 1 N N N 14.959 11.858 6.611 3.546 -1.722 -1.782 H4 JSW 31 JSW H5 H5 H 0 1 N N N 13.737 12.181 2.515 0.866 -4.253 0.370 H5 JSW 32 JSW H6 H6 H 0 1 N N N 4.536 8.513 13.282 -5.741 -2.345 -1.368 H6 JSW 33 JSW H7 H7 H 0 1 N N N 5.729 8.825 14.588 -6.445 -2.250 0.264 H7 JSW 34 JSW H8 H8 H 0 1 N N N 5.094 10.189 13.607 -6.722 -0.935 -0.904 H8 JSW 35 JSW H9 H9 H 0 1 N N N 9.907 8.027 9.793 -0.572 0.627 0.760 H9 JSW 36 JSW H10 H10 H 0 1 N N N 11.381 8.570 10.665 -1.597 1.334 2.032 H10 JSW 37 JSW H11 H11 H 0 1 N N N 9.732 10.225 8.687 0.440 2.705 1.644 H11 JSW 38 JSW H12 H12 H 0 1 N N N 11.341 9.489 8.377 -1.037 3.608 1.228 H12 JSW 39 JSW H13 H13 H 0 1 N N N 11.068 12.519 11.411 -1.711 3.832 -1.205 H13 JSW 40 JSW H14 H14 H 0 1 N N N 9.570 12.104 10.509 -0.697 3.085 -2.464 H14 JSW 41 JSW H15 H15 H 0 1 N N N 11.142 10.294 12.411 -2.709 1.705 -1.984 H15 JSW 42 JSW H16 H16 H 0 1 N N N 9.519 11.011 12.692 -1.213 0.841 -1.555 H16 JSW 43 JSW H17 H17 H 0 1 N N N 15.427 14.093 7.569 5.248 0.620 0.215 H17 JSW 44 JSW H18 H18 H 0 1 N N N 14.535 15.358 8.480 4.141 0.109 1.534 H18 JSW 45 JSW H19 H19 H 0 1 N N N 12.546 14.607 7.693 3.532 0.619 -1.378 H19 JSW 46 JSW H20 H20 H 0 1 N N N 11.857 14.602 5.500 1.317 -0.162 1.502 H20 JSW 47 JSW H21 H21 H 0 1 N N N 13.642 11.934 10.244 2.273 3.322 0.865 H21 JSW 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 JSW F26 C25 SING N N 1 JSW C24 C25 DOUB Y N 2 JSW C24 C22 SING Y N 3 JSW C25 C27 SING Y N 4 JSW F23 C22 SING N N 5 JSW C22 C21 DOUB Y N 6 JSW C27 C20 DOUB Y N 7 JSW C21 C20 SING Y N 8 JSW C20 C19 SING N N 9 JSW C19 C18 SING N N 10 JSW C19 N15 SING N N 11 JSW O14 C13 DOUB N N 12 JSW C18 C17 SING N N 13 JSW N15 C13 SING N N 14 JSW N15 N16 SING N N 15 JSW C13 C10 SING N N 16 JSW C09 C10 SING N N 17 JSW C09 C08 SING N N 18 JSW N16 C17 SING N N 19 JSW C10 C11 SING N N 20 JSW C08 N07 SING N N 21 JSW N04 C05 DOUB Y N 22 JSW N04 N03 SING Y N 23 JSW C11 C12 SING N N 24 JSW N07 C05 SING N N 25 JSW N07 C12 SING N N 26 JSW C05 O06 SING Y N 27 JSW N03 C02 DOUB Y N 28 JSW C02 O06 SING Y N 29 JSW C02 C01 SING N N 30 JSW C10 H1 SING N N 31 JSW C17 H2 SING N N 32 JSW C17 H3 SING N N 33 JSW C21 H4 SING N N 34 JSW C24 H5 SING N N 35 JSW C01 H6 SING N N 36 JSW C01 H7 SING N N 37 JSW C01 H8 SING N N 38 JSW C08 H9 SING N N 39 JSW C08 H10 SING N N 40 JSW C09 H11 SING N N 41 JSW C09 H12 SING N N 42 JSW C11 H13 SING N N 43 JSW C11 H14 SING N N 44 JSW C12 H15 SING N N 45 JSW C12 H16 SING N N 46 JSW C18 H17 SING N N 47 JSW C18 H18 SING N N 48 JSW C19 H19 SING N N 49 JSW C27 H20 SING N N 50 JSW N16 H21 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 JSW InChI InChI 1.03 "InChI=1S/C18H21F2N5O2/c1-11-22-23-18(27-11)24-6-3-12(4-7-24)17(26)25-16(2-5-21-25)13-8-14(19)10-15(20)9-13/h8-10,12,16,21H,2-7H2,1H3/t16-/m0/s1" JSW InChIKey InChI 1.03 KYFXWICBRBBWQQ-INIZCTEOSA-N JSW SMILES_CANONICAL CACTVS 3.385 "Cc1oc(nn1)N2CCC(CC2)C(=O)N3NCC[C@H]3c4cc(F)cc(F)c4" JSW SMILES CACTVS 3.385 "Cc1oc(nn1)N2CCC(CC2)C(=O)N3NCC[CH]3c4cc(F)cc(F)c4" JSW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnc(o1)N2CCC(CC2)C(=O)N3[C@@H](CCN3)c4cc(cc(c4)F)F" JSW SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nnc(o1)N2CCC(CC2)C(=O)N3C(CCN3)c4cc(cc(c4)F)F" # _pdbx_chem_comp_identifier.comp_id JSW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JSW "Create component" 2019-03-25 RCSB JSW "Initial release" 2019-05-01 RCSB JSW "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JSW _pdbx_chem_comp_synonyms.name DHP77 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##