data_OIO # _chem_comp.id OIO _chem_comp.name "8-(1H-imidazol-1-yl)octanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H18 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 210.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OIO _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 3KOH _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 OIO C1 C1 C 0 1 N N N 31.153 31.671 -22.394 -2.976 1.060 -0.015 C1 OIO 1 OIO C2 C2 C 0 1 N N N 31.832 30.806 -23.447 -1.779 0.106 -0.004 C2 OIO 2 OIO C3 C3 C 0 1 N N N 31.683 31.165 -24.904 -0.481 0.917 -0.012 C3 OIO 3 OIO C4 C4 C 0 1 N N N 30.815 30.145 -25.635 0.715 -0.037 -0.001 C4 OIO 4 OIO C5 C5 C 0 1 N N N 31.441 29.520 -26.875 2.013 0.774 -0.010 C5 OIO 5 OIO C6 C6 C 0 1 N N N 30.427 28.702 -27.654 3.210 -0.180 0.001 C6 OIO 6 OIO C7 C7 C 0 1 N N N 31.094 27.634 -28.489 4.507 0.631 -0.008 C7 OIO 7 OIO C8 C8 C 0 1 N N N 30.041 26.738 -29.086 5.686 -0.308 0.003 C8 OIO 8 OIO O9 O9 O 0 1 N N N 28.952 27.222 -29.373 5.506 -1.503 0.017 O9 OIO 9 OIO O10 O10 O 0 1 N N N 30.293 25.547 -29.288 6.935 0.183 -0.002 O10 OIO 10 OIO N11 N11 N 0 1 Y N N 31.233 30.911 -21.146 -4.219 0.284 -0.006 N11 OIO 11 OIO C12 C12 C 0 1 Y N N 30.234 30.428 -20.454 -4.904 -0.164 -1.103 C12 OIO 12 OIO C13 C13 C 0 1 Y N N 30.781 29.783 -19.394 -5.981 -0.829 -0.645 C13 OIO 13 OIO N14 N14 N 0 1 Y N N 32.095 29.894 -19.452 -5.954 -0.789 0.696 N14 OIO 14 OIO C15 C15 C 0 1 Y N N 32.358 30.590 -20.545 -4.898 -0.129 1.085 C15 OIO 15 OIO H1 H1 H 0 1 N N N 31.666 32.639 -22.295 -2.940 1.698 0.868 H1 OIO 16 OIO H1A H1A H 0 1 N N N 30.105 31.865 -22.666 -2.940 1.678 -0.912 H1A OIO 17 OIO H2 H2 H 0 1 N N N 32.909 30.841 -23.228 -1.816 -0.512 0.893 H2 OIO 18 OIO H2A H2A H 0 1 N N N 31.414 29.795 -23.333 -1.815 -0.532 -0.886 H2A OIO 19 OIO H3 H3 H 0 1 N N N 31.211 32.156 -24.981 -0.445 1.535 -0.909 H3 OIO 20 OIO H3A H3A H 0 1 N N N 32.679 31.185 -25.370 -0.446 1.555 0.871 H3A OIO 21 OIO H4 H4 H 0 1 N N N 30.595 29.331 -24.929 0.679 -0.655 0.896 H4 OIO 22 OIO H4A H4A H 0 1 N N N 29.896 30.659 -25.952 0.679 -0.675 -0.884 H4A OIO 23 OIO H5 H5 H 0 1 N N N 31.823 30.323 -27.523 2.049 1.392 -0.907 H5 OIO 24 OIO H5A H5A H 0 1 N N N 32.265 28.861 -26.563 2.049 1.412 0.873 H5A OIO 25 OIO H6 H6 H 0 1 N N N 29.742 28.218 -26.942 3.173 -0.798 0.898 H6 OIO 26 OIO H6A H6A H 0 1 N N N 29.868 29.375 -28.321 3.174 -0.818 -0.882 H6A OIO 27 OIO H7 H7 H 0 1 N N N 31.674 28.107 -29.295 4.543 1.249 -0.905 H7 OIO 28 OIO H7A H7A H 0 1 N N N 31.767 27.038 -27.855 4.543 1.269 0.875 H7A OIO 29 OIO HO10 HO10 H 0 0 N N N 29.536 25.124 -29.676 7.659 -0.459 0.005 HO10 OIO 30 OIO H12 H12 H 0 1 N N N 29.183 30.524 -20.681 -4.634 -0.012 -2.138 H12 OIO 31 OIO H13 H13 H 0 1 N N N 30.230 29.262 -18.625 -6.735 -1.311 -1.250 H13 OIO 32 OIO H15 H15 H 0 1 N N N 33.346 30.855 -20.891 -4.616 0.059 2.111 H15 OIO 33 # 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 OIO C2 C1 SING N N 1 OIO C1 N11 SING N N 2 OIO C1 H1 SING N N 3 OIO C1 H1A SING N N 4 OIO C3 C2 SING N N 5 OIO C2 H2 SING N N 6 OIO C2 H2A SING N N 7 OIO C4 C3 SING N N 8 OIO C3 H3 SING N N 9 OIO C3 H3A SING N N 10 OIO C5 C4 SING N N 11 OIO C4 H4 SING N N 12 OIO C4 H4A SING N N 13 OIO C6 C5 SING N N 14 OIO C5 H5 SING N N 15 OIO C5 H5A SING N N 16 OIO C7 C6 SING N N 17 OIO C6 H6 SING N N 18 OIO C6 H6A SING N N 19 OIO C8 C7 SING N N 20 OIO C7 H7 SING N N 21 OIO C7 H7A SING N N 22 OIO O9 C8 DOUB N N 23 OIO O10 C8 SING N N 24 OIO O10 HO10 SING N N 25 OIO N11 C15 SING Y N 26 OIO N11 C12 SING Y N 27 OIO C12 C13 DOUB Y N 28 OIO C12 H12 SING N N 29 OIO N14 C13 SING Y N 30 OIO C13 H13 SING N N 31 OIO C15 N14 DOUB Y N 32 OIO C15 H15 SING N N 33 # 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 OIO SMILES_CANONICAL CACTVS 3.352 "OC(=O)CCCCCCCn1ccnc1" OIO SMILES CACTVS 3.352 "OC(=O)CCCCCCCn1ccnc1" OIO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cn(cn1)CCCCCCCC(=O)O" OIO SMILES "OpenEye OEToolkits" 1.7.0 "c1cn(cn1)CCCCCCCC(=O)O" OIO InChI InChI 1.03 "InChI=1S/C11H18N2O2/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13/h7,9-10H,1-6,8H2,(H,14,15)" OIO InChIKey InChI 1.03 OUQGDTNNZRAKIB-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 OIO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "8-imidazol-1-yloctanoic 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 OIO "Create component" 2009-11-20 RCSB OIO "Modify aromatic_flag" 2011-06-04 RCSB OIO "Modify descriptor" 2011-06-04 RCSB #