data_Z24 # _chem_comp.id Z24 _chem_comp.name "(3~{R},5~{R})-1-[2,4-bis(fluoranyl)phenyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 F2 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-08 _chem_comp.pdbx_modified_date 2018-02-16 _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 243.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z24 _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 5NN2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 Z24 OAB O1 O 0 1 N N N 59.041 28.468 79.253 0.999 -2.654 -1.128 OAB Z24 1 Z24 CAL C1 C 0 1 N N R 58.983 28.832 77.935 0.845 -1.234 -1.081 CAL Z24 2 Z24 CAI C2 C 0 1 N N N 57.939 29.846 77.725 2.220 -0.551 -1.234 CAI Z24 3 Z24 CAP C3 C 0 1 N N R 57.386 29.550 76.382 2.629 -0.258 0.233 CAP Z24 4 Z24 CAK C4 C 0 1 N N N 57.486 30.719 75.481 3.570 0.917 0.307 CAK Z24 5 Z24 OAC O2 O 0 1 N N N 57.699 30.546 74.251 3.902 1.489 -0.704 OAC Z24 6 Z24 OAA O3 O 0 1 N N N 57.352 31.882 75.942 4.040 1.328 1.495 OAA Z24 7 Z24 CAJ C5 C 0 1 N N N 58.234 28.436 75.881 1.263 0.084 0.878 CAJ Z24 8 Z24 NAQ N1 N 0 1 N N N 58.610 27.732 77.082 0.296 -0.832 0.228 NAQ Z24 9 Z24 CAO C6 C 0 1 Y N N 59.006 26.334 77.147 -0.956 -0.222 0.086 CAO Z24 10 Z24 CAN C7 C 0 1 Y N N 59.878 25.813 76.196 -2.074 -0.778 0.698 CAN Z24 11 Z24 FAE F1 F 0 1 N N N 60.348 26.584 75.224 -1.954 -1.908 1.430 FAE Z24 12 Z24 CAH C8 C 0 1 Y N N 60.266 24.475 76.248 -3.310 -0.174 0.556 CAH Z24 13 Z24 CAM C9 C 0 1 Y N N 59.781 23.646 77.252 -3.433 0.984 -0.194 CAM Z24 14 Z24 FAD F2 F 0 1 N N N 60.145 22.362 77.312 -4.641 1.573 -0.332 FAD Z24 15 Z24 CAF C10 C 0 1 Y N N 58.907 24.157 78.201 -2.320 1.538 -0.803 CAF Z24 16 Z24 CAG C11 C 0 1 Y N N 58.518 25.495 78.150 -1.082 0.941 -0.660 CAG Z24 17 Z24 HAB1 H1 H 0 0 N N N 59.289 29.219 79.779 1.361 -2.983 -1.962 HAB1 Z24 18 Z24 HAL1 H2 H 0 0 N N N 59.950 29.239 77.605 0.177 -0.907 -1.879 HAL1 Z24 19 Z24 HAI1 H3 H 0 0 N N N 58.371 30.857 77.752 2.934 -1.225 -1.706 HAI1 Z24 20 Z24 HAI2 H4 H 0 0 N N N 57.156 29.761 78.493 2.129 0.374 -1.804 HAI2 Z24 21 Z24 HAP1 H5 H 0 0 N N N 56.339 29.222 76.466 3.071 -1.139 0.699 HAP1 Z24 22 Z24 H1 H6 H 0 1 N N N 57.438 32.514 75.238 4.641 2.085 1.492 H1 Z24 23 Z24 HAJ2 H7 H 0 0 N N N 57.664 27.782 75.204 1.294 -0.097 1.952 HAJ2 Z24 24 Z24 HAJ1 H8 H 0 0 N N N 59.121 28.822 75.358 0.996 1.121 0.674 HAJ1 Z24 25 Z24 HAH1 H9 H 0 0 N N N 60.945 24.082 75.506 -4.179 -0.604 1.031 HAH1 Z24 26 Z24 HAF1 H10 H 0 0 N N N 58.527 23.516 78.982 -2.419 2.441 -1.388 HAF1 Z24 27 Z24 HAG1 H11 H 0 0 N N N 57.835 25.884 78.891 -0.214 1.377 -1.132 HAG1 Z24 28 # 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 Z24 OAC CAK DOUB N N 1 Z24 FAE CAN SING N N 2 Z24 CAK OAA SING N N 3 Z24 CAK CAP SING N N 4 Z24 CAJ CAP SING N N 5 Z24 CAJ NAQ SING N N 6 Z24 CAN CAH DOUB Y N 7 Z24 CAN CAO SING Y N 8 Z24 CAH CAM SING Y N 9 Z24 CAP CAI SING N N 10 Z24 NAQ CAO SING N N 11 Z24 NAQ CAL SING N N 12 Z24 CAO CAG DOUB Y N 13 Z24 CAM FAD SING N N 14 Z24 CAM CAF DOUB Y N 15 Z24 CAI CAL SING N N 16 Z24 CAL OAB SING N N 17 Z24 CAG CAF SING Y N 18 Z24 OAB HAB1 SING N N 19 Z24 CAL HAL1 SING N N 20 Z24 CAI HAI1 SING N N 21 Z24 CAI HAI2 SING N N 22 Z24 CAP HAP1 SING N N 23 Z24 OAA H1 SING N N 24 Z24 CAJ HAJ2 SING N N 25 Z24 CAJ HAJ1 SING N N 26 Z24 CAH HAH1 SING N N 27 Z24 CAF HAF1 SING N N 28 Z24 CAG HAG1 SING N N 29 # 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 Z24 InChI InChI 1.03 "InChI=1S/C11H11F2NO3/c12-7-1-2-9(8(13)4-7)14-5-6(11(16)17)3-10(14)15/h1-2,4,6,10,15H,3,5H2,(H,16,17)/t6-,10-/m1/s1" Z24 InChIKey InChI 1.03 HKKAZODAIOIPGM-LHLIQPBNSA-N Z24 SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1C[C@H](CN1c2ccc(F)cc2F)C(O)=O" Z24 SMILES CACTVS 3.385 "O[CH]1C[CH](CN1c2ccc(F)cc2F)C(O)=O" Z24 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1F)F)N2C[C@@H](C[C@H]2O)C(=O)O" Z24 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1F)F)N2CC(CC2O)C(=O)O" # 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 Z24 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R},5~{R})-1-[2,4-bis(fluoranyl)phenyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z24 "Create component" 2017-04-08 EBI Z24 "Other modification" 2017-04-08 EBI Z24 "Initial release" 2018-02-21 RCSB #