data_OCE # _chem_comp.id OCE _chem_comp.name "octanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-26 _chem_comp.pdbx_modified_date 2023-11-03 _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 174.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OCE _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 3AGM _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 OCE O OAO O 0 1 N N N Y Y Y -30.161 10.948 9.228 4.375 1.235 -0.000 OAO OCE 1 OCE O2 OAP O 0 1 N N N Y Y Y -23.254 13.484 13.016 -4.375 -1.235 0.000 OAP OCE 2 OCE CAX CAX C 0 1 N N N Y N N -26.516 11.803 9.514 0.581 -0.497 0.000 CAX OCE 3 OCE CAY CAY C 0 1 N N N Y N N -25.503 11.168 10.463 -0.581 0.497 -0.000 CAY OCE 4 OCE CAZ CAZ C 0 1 N N N Y N N -27.314 10.744 8.738 1.906 0.268 -0.000 CAZ OCE 5 OCE CBA CBA C 0 1 N N N Y N N -24.972 12.206 11.460 -1.906 -0.268 0.000 CBA OCE 6 OCE CBN CBN C 0 1 N N N Y N N -28.298 11.459 7.810 3.069 -0.727 0.000 CBN OCE 7 OCE CBO CBO C 0 1 N N N Y N N -24.059 13.250 10.782 -3.069 0.727 -0.000 CBO OCE 8 OCE C CCW C 0 1 N N N Y Y Y -29.600 11.798 8.541 4.374 0.027 -0.000 CCW OCE 9 OCE C2 CCX C 0 1 N N N Y Y Y -23.097 13.802 11.837 -4.374 -0.027 0.000 CCX OCE 10 OCE HAX HAX H 0 1 N N N Y N N -27.218 12.411 10.103 0.524 -1.124 0.890 HAX OCE 11 OCE HAXA HAXA H 0 0 N N N Y N N -25.976 12.435 8.794 0.524 -1.124 -0.890 HAXA OCE 12 OCE HAY HAY H 0 1 N N N Y N N -25.991 10.353 11.018 -0.524 1.124 0.890 HAY OCE 13 OCE HAYA HAYA H 0 0 N N N Y N N -24.662 10.769 9.877 -0.524 1.124 -0.890 HAYA OCE 14 OCE HAZ HAZ H 0 1 N N N Y N N -26.628 10.122 8.145 1.964 0.894 -0.890 HAZ OCE 15 OCE HAZA HAZA H 0 0 N N N Y N N -27.865 10.103 9.442 1.964 0.894 0.890 HAZA OCE 16 OCE HBA HBA H 0 1 N N N Y N N -25.828 12.729 11.911 -1.964 -0.894 -0.890 HBA OCE 17 OCE HBAA HBAA H 0 0 N N N Y N N -24.392 11.683 12.235 -1.964 -0.894 0.890 HBAA OCE 18 OCE HBN HBN H 0 1 N N N Y N N -27.837 12.391 7.452 3.011 -1.353 0.890 HBN OCE 19 OCE HBNA HBNA H 0 0 N N N Y N N -28.528 10.801 6.959 3.011 -1.353 -0.890 HBNA OCE 20 OCE HBO HBO H 0 1 N N N Y N N -23.490 12.777 9.968 -3.011 1.353 0.890 HBO OCE 21 OCE HBOA HBOA H 0 0 N N N Y N N -24.668 14.067 10.367 -3.011 1.353 -0.890 HBOA OCE 22 OCE OXT O3 O 0 1 N Y N Y Y Y -30.164 13.107 8.423 5.537 -0.645 0.000 O3 OCE 23 OCE OXT2 O4 O 0 1 N Y N Y Y Y -22.030 14.676 11.458 -5.537 0.645 -0.000 O4 OCE 24 OCE HXT H13 H 0 1 N Y N Y Y Y -30.965 13.154 8.932 6.348 -0.118 -0.000 H13 OCE 25 OCE HXT2 H14 H 0 1 N Y N Y Y Y -21.533 14.923 12.229 -6.348 0.118 0.000 H14 OCE 26 # 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 OCE O C DOUB N N 1 OCE O2 C2 DOUB N N 2 OCE CAX CAY SING N N 3 OCE CAX CAZ SING N N 4 OCE CAX HAX SING N N 5 OCE CAX HAXA SING N N 6 OCE CAY CBA SING N N 7 OCE CAY HAY SING N N 8 OCE CAY HAYA SING N N 9 OCE CAZ CBN SING N N 10 OCE CAZ HAZ SING N N 11 OCE CAZ HAZA SING N N 12 OCE CBA CBO SING N N 13 OCE CBA HBA SING N N 14 OCE CBA HBAA SING N N 15 OCE CBN C SING N N 16 OCE CBN HBN SING N N 17 OCE CBN HBNA SING N N 18 OCE CBO C2 SING N N 19 OCE CBO HBO SING N N 20 OCE CBO HBOA SING N N 21 OCE C OXT SING N N 22 OCE C2 OXT2 SING N N 23 OCE OXT HXT SING N N 24 OCE OXT2 HXT2 SING N N 25 # 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 OCE SMILES ACDLabs 12.01 "O=C(O)CCCCCCC(=O)O" OCE SMILES_CANONICAL CACTVS 3.370 "OC(=O)CCCCCCC(O)=O" OCE SMILES CACTVS 3.370 "OC(=O)CCCCCCC(O)=O" OCE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CCCC(=O)O)CCC(=O)O" OCE SMILES "OpenEye OEToolkits" 1.7.0 "C(CCCC(=O)O)CCC(=O)O" OCE InChI InChI 1.03 "InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)" OCE InChIKey InChI 1.03 TYFQFVWCELRYAO-UHFFFAOYSA-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 OCE "SYSTEMATIC NAME" ACDLabs 12.01 "octanedioic acid" OCE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "octanedioic 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 OCE "Create component" 2010-05-26 RCSB OCE "Modify descriptor" 2011-06-04 RCSB OCE "Modify backbone" 2023-11-03 PDBE #