data_LCE # _chem_comp.id LCE _chem_comp.name "(1S,3S,4S,5S)-7,7-dichloro-3-methoxy-2-thiabicyclo[3.2.0]heptan-6-one-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 Cl2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-15 _chem_comp.pdbx_modified_date 2021-03-13 _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 271.118 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LCE _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 3LCE _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 LCE CAA CAA C 0 1 N N N 13.473 0.734 37.445 2.996 2.421 -0.949 CAA LCE 1 LCE OAD OAD O 0 1 N N N 16.736 3.222 38.668 3.722 -1.393 0.626 OAD LCE 2 LCE OAE OAE O 0 1 N N N 14.570 3.397 37.744 2.235 -2.186 -0.803 OAE LCE 3 LCE OAF OAF O 0 1 N N N 18.346 4.090 35.312 -1.353 -1.227 2.043 OAF LCE 4 LCE CLAG CLAG CL 0 0 N N N 17.219 4.496 32.147 -2.808 -1.220 -1.253 CLAG LCE 5 LCE CLAH CLAH CL 0 0 N N N 17.802 1.981 33.527 -2.898 1.240 0.467 CLAH LCE 6 LCE OAK OAK O 0 1 N N N 13.977 1.813 36.643 2.672 1.065 -0.637 OAK LCE 7 LCE SAM SAM S 0 1 N N N 15.349 1.328 34.290 0.193 1.745 0.187 SAM LCE 8 LCE CAN CAN C 0 1 N N N 15.742 3.121 37.645 2.483 -1.438 0.113 CAN LCE 9 LCE CAP CAP C 0 1 N N S 15.264 1.428 36.088 1.807 0.918 0.491 CAP LCE 10 LCE CAQ CAQ C 0 1 N N S 15.462 3.138 33.930 -0.539 0.328 -0.727 CAQ LCE 11 LCE CAR CAR C 0 1 N N S 16.154 2.637 36.304 1.399 -0.557 0.680 CAR LCE 12 LCE CAS CAS C 0 1 N N S 15.767 3.745 35.324 0.081 -0.894 -0.007 CAS LCE 13 LCE CAT CAT C 0 1 N N N 16.892 3.540 33.564 -1.893 -0.120 -0.157 CAT LCE 14 LCE CAU CAU C 0 1 N N N 17.047 4.443 34.768 -1.117 -0.847 0.921 CAU LCE 15 LCE HAA HAA H 0 1 N N N 12.498 1.016 37.870 3.656 2.447 -1.816 HAA LCE 16 LCE HAAA HAAA H 0 0 N N N 13.354 -0.163 36.820 2.082 2.971 -1.171 HAAA LCE 17 LCE HAAB HAAB H 0 0 N N N 14.180 0.522 38.260 3.498 2.880 -0.097 HAAB LCE 18 LCE HAP HAP H 0 1 N N N 15.507 0.457 36.544 2.279 1.310 1.392 HAP LCE 19 LCE HAQ HAQ H 0 1 N N N 14.626 3.392 33.262 -0.447 0.370 -1.812 HAQ LCE 20 LCE HAR HAR H 0 1 N N N 17.221 2.395 36.189 1.301 -0.762 1.746 HAR LCE 21 LCE HAS HAS H 0 1 N N N 15.003 4.328 35.859 0.129 -1.797 -0.615 HAS LCE 22 LCE H8 H8 H 0 1 N N N 16.337 3.547 39.467 4.383 -1.976 0.230 H8 LCE 23 # # 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 LCE CAA OAK SING N N 1 LCE CAA HAA SING N N 2 LCE CAA HAAA SING N N 3 LCE CAA HAAB SING N N 4 LCE OAD CAN SING N N 5 LCE OAE CAN DOUB N N 6 LCE OAF CAU DOUB N N 7 LCE CLAG CAT SING N N 8 LCE CLAH CAT SING N N 9 LCE OAK CAP SING N N 10 LCE SAM CAP SING N N 11 LCE SAM CAQ SING N N 12 LCE CAN CAR SING N N 13 LCE CAP CAR SING N N 14 LCE CAP HAP SING N N 15 LCE CAQ CAS SING N N 16 LCE CAQ CAT SING N N 17 LCE CAQ HAQ SING N N 18 LCE CAR CAS SING N N 19 LCE CAR HAR SING N N 20 LCE CAS CAU SING N N 21 LCE CAS HAS SING N N 22 LCE CAT CAU SING N N 23 LCE OAD H8 SING N N 24 # # 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 LCE SMILES ACDLabs 12.01 "O=C(O)C1C2C(=O)C(Cl)(Cl)C2SC1OC" LCE SMILES_CANONICAL CACTVS 3.370 "CO[C@H]1S[C@H]2[C@@H]([C@H]1C(O)=O)C(=O)C2(Cl)Cl" LCE SMILES CACTVS 3.370 "CO[CH]1S[CH]2[CH]([CH]1C(O)=O)C(=O)C2(Cl)Cl" LCE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CO[C@@H]1[C@@H]([C@@H]2[C@H](S1)C(C2=O)(Cl)Cl)C(=O)O" LCE SMILES "OpenEye OEToolkits" 1.7.0 "COC1C(C2C(S1)C(C2=O)(Cl)Cl)C(=O)O" LCE InChI InChI 1.03 "InChI=1S/C8H8Cl2O4S/c1-14-7-3(6(12)13)2-4(11)8(9,10)5(2)15-7/h2-3,5,7H,1H3,(H,12,13)/t2-,3-,5-,7-/m0/s1" LCE InChIKey InChI 1.03 PELFTKQNZKVHIO-NXTKUWPGSA-N # # 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 LCE "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid" LCE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicyclo[3.2.0]heptane-4-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 LCE "Create component" 2010-02-15 RCSB LCE "Modify descriptor" 2011-06-04 RCSB LCE "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LCE _pdbx_chem_comp_synonyms.name "(1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##