data_4OX # _chem_comp.id 4OX _chem_comp.name "4-OXODECANEDIOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-OXOSEBACIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-08-01 _chem_comp.pdbx_modified_date 2020-06-17 _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 216.231 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4OX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1GJP _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 4OX C7 C7 C 0 1 N N N 20.345 24.674 18.795 -0.761 0.000 2.003 C7 4OX 1 4OX C8 C8 C 0 1 N N N 21.198 23.438 19.076 0.119 0.000 3.254 C8 4OX 2 4OX C9 C9 C 0 1 N N N 22.073 23.078 17.882 -0.765 0.000 4.501 C9 4OX 3 4OX C10 C10 C 0 1 N N N 23.509 22.777 18.256 0.102 0.000 5.733 C10 4OX 4 4OX OT1 OT1 O 0 1 N N N 23.864 21.558 18.424 -0.461 0.000 6.951 OT1 4OX 5 4OX OT2 OT2 O 0 1 N N N 24.332 23.743 18.389 1.305 0.000 5.624 OT2 4OX 6 4OX O1 O1 O 0 1 N N N 21.129 28.600 13.635 -1.246 0.000 -5.641 O1 4OX 7 4OX C1 C1 C 0 1 N N N 21.476 27.388 13.837 -0.043 0.000 -5.528 C1 4OX 8 4OX OH1 OH1 O 0 1 N N N 22.677 26.995 13.643 0.733 0.000 -6.623 OH1 4OX 9 4OX C2 C2 C 0 1 N N N 20.446 26.395 14.318 0.585 0.000 -4.158 C2 4OX 10 4OX C3 C3 C 0 1 N N N 20.665 25.943 15.768 -0.513 0.000 -3.094 C3 4OX 11 4OX C4 C4 C 0 1 N N N 19.903 24.624 15.943 0.114 0.000 -1.724 C4 4OX 12 4OX C5 C5 C 0 1 N N N 18.712 24.748 16.861 -0.757 0.000 -0.495 C5 4OX 13 4OX C6 C6 C 0 1 N N N 18.967 24.265 18.282 0.123 0.000 0.755 C6 4OX 14 4OX O4L O4L O 0 1 N Y N 20.270 23.598 15.270 1.317 0.000 -1.611 O4L 4OX 15 4OX HC71 1HC7 H 0 0 N N N 20.854 25.380 18.098 -1.390 -0.890 2.002 HC71 4OX 16 4OX HC72 2HC7 H 0 0 N N N 20.275 25.341 19.686 -1.390 0.890 2.002 HC72 4OX 17 4OX HC81 1HC8 H 0 0 N N N 20.570 22.574 19.396 0.749 0.890 3.255 HC81 4OX 18 4OX HC82 2HC8 H 0 0 N N N 21.805 23.564 20.003 0.749 -0.890 3.255 HC82 4OX 19 4OX HC91 1HC9 H 0 0 N N N 22.026 23.875 17.104 -1.395 -0.890 4.500 HC91 4OX 20 4OX HC92 2HC9 H 0 0 N N N 21.629 22.232 17.308 -1.395 0.890 4.500 HC92 4OX 21 4OX HT1 HT1 H 0 1 N N N 24.765 21.369 18.658 0.095 0.000 7.742 HT1 4OX 22 4OX HH1 HH1 H 0 1 N N N 22.935 26.093 13.793 0.330 0.000 -7.502 HH1 4OX 23 4OX HC21 1HC2 H 0 0 N N N 20.394 25.516 13.634 1.203 0.890 -4.042 HC21 4OX 24 4OX HC22 2HC2 H 0 0 N N N 19.415 26.797 14.181 1.203 -0.890 -4.042 HC22 4OX 25 4OX HC31 1HC3 H 0 0 N N N 20.379 26.718 16.517 -1.132 -0.890 -3.210 HC31 4OX 26 4OX HC32 2HC3 H 0 0 N N N 21.742 25.868 16.046 -1.132 0.890 -3.210 HC32 4OX 27 4OX HC51 1HC5 H 0 0 N N N 18.332 25.796 16.867 -1.386 -0.890 -0.496 HC51 4OX 28 4OX HC52 2HC5 H 0 0 N N N 17.827 24.228 16.425 -1.386 0.890 -0.496 HC52 4OX 29 4OX HC61 1HC6 H 0 0 N N N 18.162 24.607 18.974 0.753 0.890 0.756 HC61 4OX 30 4OX HC62 2HC6 H 0 0 N N N 18.817 23.163 18.365 0.753 -0.890 0.756 HC62 4OX 31 # # 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 4OX C7 C8 SING N N 1 4OX C7 C6 SING N N 2 4OX C7 HC71 SING N N 3 4OX C7 HC72 SING N N 4 4OX C8 C9 SING N N 5 4OX C8 HC81 SING N N 6 4OX C8 HC82 SING N N 7 4OX C9 C10 SING N N 8 4OX C9 HC91 SING N N 9 4OX C9 HC92 SING N N 10 4OX C10 OT1 SING N N 11 4OX C10 OT2 DOUB N N 12 4OX OT1 HT1 SING N N 13 4OX O1 C1 DOUB N N 14 4OX C1 OH1 SING N N 15 4OX C1 C2 SING N N 16 4OX OH1 HH1 SING N N 17 4OX C2 C3 SING N N 18 4OX C2 HC21 SING N N 19 4OX C2 HC22 SING N N 20 4OX C3 C4 SING N N 21 4OX C3 HC31 SING N N 22 4OX C3 HC32 SING N N 23 4OX C4 C5 SING N N 24 4OX C4 O4L DOUB N N 25 4OX C5 C6 SING N N 26 4OX C5 HC51 SING N N 27 4OX C5 HC52 SING N N 28 4OX C6 HC61 SING N N 29 4OX C6 HC62 SING N N 30 # # 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 4OX SMILES ACDLabs 10.04 "O=C(O)CCC(=O)CCCCCC(=O)O" 4OX SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCCCCC(=O)CCC(O)=O" 4OX SMILES CACTVS 3.341 "OC(=O)CCCCCC(=O)CCC(O)=O" 4OX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCC(=O)CCC(=O)O)CCC(=O)O" 4OX SMILES "OpenEye OEToolkits" 1.5.0 "C(CCC(=O)CCC(=O)O)CCC(=O)O" 4OX InChI InChI 1.03 "InChI=1S/C10H16O5/c11-8(6-7-10(14)15)4-2-1-3-5-9(12)13/h1-7H2,(H,12,13)(H,14,15)" 4OX InChIKey InChI 1.03 XTQIBFVBYWIHIP-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 4OX "SYSTEMATIC NAME" ACDLabs 10.04 "4-oxodecanedioic acid" 4OX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-oxodecanedioic 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 4OX "Create component" 2001-08-01 EBI 4OX "Modify descriptor" 2011-06-04 RCSB 4OX "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4OX _pdbx_chem_comp_synonyms.name "4-OXOSEBACIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##