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 
# 
