data_L14 # _chem_comp.id L14 _chem_comp.name "trans-cyclohexane-1,4-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-09 _chem_comp.pdbx_modified_date 2011-12-30 _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 172.178 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L14 _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 3PWK _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 L14 OAA OAA O 0 1 N N N 24.801 39.091 32.436 -3.663 -0.977 0.449 OAA L14 1 L14 OAB OAB O 0 1 N N N 24.403 44.608 28.184 3.663 -0.977 -0.448 OAB L14 2 L14 OAC OAC O 0 1 N N N 23.114 38.050 31.407 -3.337 0.936 -0.609 OAC L14 3 L14 OAD OAD O 0 1 N N N 24.494 42.781 26.975 3.337 0.936 0.609 OAD L14 4 L14 CAE CAE C 0 1 N N N 25.648 40.492 30.194 -0.743 1.279 -0.181 CAE L14 5 L14 CAF CAF C 0 1 N N N 25.631 41.517 29.080 0.743 1.279 0.181 CAF L14 6 L14 CAG CAG C 0 1 N N N 23.175 40.795 30.526 -0.743 -1.219 -0.181 CAG L14 7 L14 CAH CAH C 0 1 N N N 23.180 41.842 29.390 0.743 -1.219 0.181 CAH L14 8 L14 CAI CAI C 0 1 N N N 24.056 38.904 31.451 -2.874 0.030 0.042 CAI L14 9 L14 CAJ CAJ C 0 1 N N N 24.472 43.376 28.061 2.874 0.030 -0.042 CAJ L14 10 L14 CAK CAK C 0 1 N N N 24.281 39.770 30.245 -1.410 0.030 0.399 CAK L14 11 L14 CAL CAL C 0 1 N N N 24.534 42.549 29.300 1.410 0.030 -0.399 CAL L14 12 L14 HOAA HOAA H 0 0 N N N 24.554 38.500 33.138 -4.595 -0.933 0.196 HOAA L14 13 L14 HOAB HOAB H 0 0 N N N 24.370 45.011 27.324 4.595 -0.933 -0.195 HOAB L14 14 L14 HAE HAE H 0 1 N N N 26.445 39.758 30.006 -1.218 2.169 0.232 HAE L14 15 L14 HAEA HAEA H 0 0 N N N 25.834 40.995 31.154 -0.853 1.279 -1.266 HAEA L14 16 L14 HAF HAF H 0 1 N N N 26.603 42.030 29.053 1.218 2.169 -0.233 HAF L14 17 L14 HAFA HAFA H 0 0 N N N 25.450 41.002 28.125 0.853 1.280 1.265 HAFA L14 18 L14 HAG HAG H 0 1 N N N 23.361 41.290 31.490 -0.853 -1.220 -1.265 HAG L14 19 L14 HAGA HAGA H 0 0 N N N 22.199 40.290 30.563 -1.218 -2.109 0.233 HAGA L14 20 L14 HAH HAH H 0 1 N N N 22.978 41.334 28.435 0.853 -1.219 1.266 HAH L14 21 L14 HAHA HAHA H 0 0 N N N 22.399 42.590 29.590 1.218 -2.109 -0.232 HAHA L14 22 L14 HAK HAK H 0 1 N N N 24.268 39.214 29.296 -1.300 0.030 1.484 HAK L14 23 L14 HAL HAL H 0 1 N N N 24.738 43.131 30.211 1.300 0.030 -1.484 HAL L14 24 # 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 L14 CAI OAA SING N N 1 L14 OAA HOAA SING N N 2 L14 CAJ OAB SING N N 3 L14 OAB HOAB SING N N 4 L14 OAC CAI DOUB N N 5 L14 OAD CAJ DOUB N N 6 L14 CAF CAE SING N N 7 L14 CAE CAK SING N N 8 L14 CAE HAE SING N N 9 L14 CAE HAEA SING N N 10 L14 CAF CAL SING N N 11 L14 CAF HAF SING N N 12 L14 CAF HAFA SING N N 13 L14 CAH CAG SING N N 14 L14 CAK CAG SING N N 15 L14 CAG HAG SING N N 16 L14 CAG HAGA SING N N 17 L14 CAL CAH SING N N 18 L14 CAH HAH SING N N 19 L14 CAH HAHA SING N N 20 L14 CAK CAI SING N N 21 L14 CAJ CAL SING N N 22 L14 CAK HAK SING N N 23 L14 CAL HAL 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 L14 SMILES ACDLabs 12.01 "O=C(O)C1CCC(C(=O)O)CC1" L14 SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@@H]1CC[C@H](CC1)C(O)=O" L14 SMILES CACTVS 3.370 "OC(=O)[CH]1CC[CH](CC1)C(O)=O" L14 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1CC(CCC1C(=O)O)C(=O)O" L14 SMILES "OpenEye OEToolkits" 1.7.0 "C1CC(CCC1C(=O)O)C(=O)O" L14 InChI InChI 1.03 "InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-" L14 InChIKey InChI 1.03 PXGZQGDTEZPERC-IZLXSQMJSA-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 L14 "SYSTEMATIC NAME" ACDLabs 12.01 "trans-cyclohexane-1,4-dicarboxylic acid" L14 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "cyclohexane-1,4-dicarboxylic 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 L14 "Create component" 2010-12-09 RCSB L14 "Modify descriptor" 2011-06-04 RCSB #