data_WFC # _chem_comp.id WFC _chem_comp.name "(3aS,5R,6aS)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 Cl N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2023-05-12 _chem_comp.pdbx_modified_date 2023-06-09 _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 265.692 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WFC _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 7FZD _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 WFC C01 C1 C 0 1 N N S 6.043 7.604 17.943 1.224 0.351 -0.688 C01 WFC 1 WFC C02 C2 C 0 1 N N N 6.122 8.110 19.220 0.021 1.082 -0.118 C02 WFC 2 WFC C04 C3 C 0 1 N N N 6.718 6.292 17.703 1.805 -0.561 0.405 C04 WFC 3 WFC C05 C4 C 0 1 Y N N 5.587 7.641 20.572 -1.362 0.567 -0.071 C05 WFC 4 WFC C07 C5 C 0 1 N N N 7.708 7.821 16.195 3.603 0.905 -0.448 C07 WFC 5 WFC O08 O1 O 0 1 N N N 6.964 9.722 17.765 1.803 2.441 0.135 O08 WFC 6 WFC C10 C6 C 0 1 Y N N 6.006 7.992 21.843 -2.381 1.345 0.483 C10 WFC 7 WFC C11 C7 C 0 1 Y N N 4.545 6.793 20.480 -1.656 -0.697 -0.584 C11 WFC 8 WFC C13 C8 C 0 1 Y N N 5.368 7.520 22.965 -3.670 0.858 0.524 C13 WFC 9 WFC C17 C9 C 0 1 Y N N 4.298 6.675 22.841 -3.955 -0.399 0.019 C17 WFC 10 WFC C03 C10 C 0 1 N N S 6.637 8.603 16.953 2.251 1.505 -0.861 C03 WFC 11 WFC N06 N1 N 0 1 N N N 6.597 9.338 19.053 0.415 2.232 0.318 N06 WFC 12 WFC C09 C11 C 0 1 N N R 7.301 6.392 16.340 3.289 -0.208 0.562 C09 WFC 13 WFC C12 C12 C 0 1 N N N 6.294 5.936 15.323 4.138 -1.419 0.270 C12 WFC 14 WFC C14 C13 C 0 1 Y N N 3.877 6.323 21.569 -2.950 -1.173 -0.537 C14 WFC 15 WFC O15 O2 O 0 1 N N N 6.162 4.715 15.084 3.614 -2.464 -0.034 O15 WFC 16 WFC O16 O3 O 0 1 N N N 5.581 6.856 14.822 5.475 -1.337 0.349 O16 WFC 17 WFC CL18 CL1 CL 0 0 N N N 3.429 6.113 24.215 -5.581 -1.005 0.075 CL18 WFC 18 WFC H19 H1 H 0 1 N N N 4.983 7.480 17.675 1.005 -0.172 -1.619 H19 WFC 19 WFC H22 H2 H 0 1 N N N 7.509 6.124 18.449 1.282 -0.389 1.346 H22 WFC 20 WFC H21 H3 H 0 1 N N N 5.989 5.470 17.750 1.702 -1.605 0.109 H21 WFC 21 WFC H24 H4 H 0 1 N N N 7.726 8.114 15.135 4.109 0.488 -1.319 H24 WFC 22 WFC H23 H5 H 0 1 N N N 8.700 7.990 16.639 4.226 1.668 0.017 H23 WFC 23 WFC H26 H6 H 0 1 N N N 6.854 8.652 21.956 -2.159 2.325 0.878 H26 WFC 24 WFC H27 H7 H 0 1 N N N 4.225 6.472 19.500 -0.873 -1.301 -1.018 H27 WFC 25 WFC H28 H8 H 0 1 N N N 5.711 7.816 23.945 -4.459 1.458 0.952 H28 WFC 26 WFC H20 H9 H 0 1 N N N 5.850 8.885 16.238 2.264 1.918 -1.870 H20 WFC 27 WFC H25 H10 H 0 1 N N N 8.193 5.752 16.277 3.481 0.146 1.575 H25 WFC 28 WFC H29 H11 H 0 1 N N N 3.021 5.677 21.442 -3.180 -2.151 -0.934 H29 WFC 29 WFC H1 H12 H 0 1 N N N 4.934 6.475 14.240 5.977 -2.140 0.153 H1 WFC 30 # 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 WFC C01 C02 SING N N 1 WFC C01 C03 SING N N 2 WFC C01 C04 SING N N 3 WFC C02 C05 SING N N 4 WFC C02 N06 DOUB N N 5 WFC C03 C07 SING N N 6 WFC C03 O08 SING N N 7 WFC N06 O08 SING N N 8 WFC C04 C09 SING N N 9 WFC C07 C09 SING N N 10 WFC C05 C10 DOUB Y N 11 WFC C05 C11 SING Y N 12 WFC C09 C12 SING N N 13 WFC C10 C13 SING Y N 14 WFC C11 C14 DOUB Y N 15 WFC C12 O15 DOUB N N 16 WFC C12 O16 SING N N 17 WFC C13 C17 DOUB Y N 18 WFC C14 C17 SING Y N 19 WFC C17 CL18 SING N N 20 WFC C01 H19 SING N N 21 WFC C04 H22 SING N N 22 WFC C04 H21 SING N N 23 WFC C07 H24 SING N N 24 WFC C07 H23 SING N N 25 WFC C10 H26 SING N N 26 WFC C11 H27 SING N N 27 WFC C13 H28 SING N N 28 WFC C03 H20 SING N N 29 WFC C09 H25 SING N N 30 WFC C14 H29 SING N N 31 WFC O16 H1 SING N N 32 # 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 WFC SMILES ACDLabs 12.01 "O=C(O)C1CC2C(C1)ON=C2c1ccc(Cl)cc1" WFC InChI InChI 1.06 "InChI=1S/C13H12ClNO3/c14-9-3-1-7(2-4-9)12-10-5-8(13(16)17)6-11(10)18-15-12/h1-4,8,10-11H,5-6H2,(H,16,17)/t8-,10-,11+/m1/s1" WFC InChIKey InChI 1.06 QOXMGHPENGRQFZ-IEBDPFPHSA-N WFC SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H]1C[C@@H]2ON=C([C@@H]2C1)c3ccc(Cl)cc3" WFC SMILES CACTVS 3.385 "OC(=O)[CH]1C[CH]2ON=C([CH]2C1)c3ccc(Cl)cc3" WFC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2=NO[C@@H]3[C@H]2C[C@H](C3)C(=O)O)Cl" WFC SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2=NOC3C2CC(C3)C(=O)O)Cl" # 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 WFC "SYSTEMATIC NAME" ACDLabs 12.01 "(3aS,5R,6aS)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid" WFC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{a}~{S},5~{R},6~{a}~{S})-3-(4-chlorophenyl)-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-cyclopenta[d][1,2]oxazole-5-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 WFC "Create component" 2023-05-12 RCSB WFC "Initial release" 2023-06-14 RCSB #