data_IDL
# 
_chem_comp.id                                    IDL 
_chem_comp.name                                  "imidazo[1,2-a]pyridin-3-ylacetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-11-29 
_chem_comp.pdbx_modified_date                    2011-12-09 
_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                        176.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IDL 
_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        3USD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
IDL C    C    C 0 1 Y N N 7.327  18.028 18.682 -1.627 -0.821 -0.095 C    IDL 1  
IDL N1   N1   N 0 1 Y N N 7.726  18.311 19.908 -1.049 -2.014 -0.093 N1   IDL 2  
IDL C2   C2   C 0 1 Y N N 8.294  18.218 16.432 -1.026 1.423  0.392  C2   IDL 3  
IDL N2   N2   N 0 1 Y N N 8.405  18.388 17.795 -0.696 0.102  0.304  N2   IDL 4  
IDL O2   O2   O 0 1 N N N 12.047 21.339 18.872 2.255  0.024  -1.297 O2   IDL 5  
IDL C3   C3   C 0 1 Y N N 7.144  17.657 15.938 -2.272 1.842  0.089  C3   IDL 6  
IDL O3   O3   O 0 1 N N N 10.262 20.994 20.005 3.870  0.817  -0.014 O3   IDL 7  
IDL C4   C4   C 0 1 Y N N 6.119  17.288 16.771 -3.248 0.921  -0.328 C4   IDL 8  
IDL C5   C5   C 0 1 Y N N 6.196  17.478 18.132 -2.931 -0.399 -0.421 C5   IDL 9  
IDL C7   C7   C 0 1 Y N N 9.466  18.939 18.669 0.465  -0.580 0.547  C7   IDL 10 
IDL C8   C8   C 0 1 Y N N 8.953  18.853 19.933 0.222  -1.885 0.295  C8   IDL 11 
IDL C17  C17  C 0 1 N N N 10.808 19.487 18.276 1.771  0.013  1.009  C17  IDL 12 
IDL C18  C18  C 0 1 N N N 11.057 20.680 19.117 2.650  0.285  -0.185 C18  IDL 13 
IDL H2   H2   H 0 1 N N N 9.092  18.519 15.770 -0.283 2.141  0.708  H2   IDL 14 
IDL H3   H3   H 0 1 N N N 7.044  17.503 14.874 -2.520 2.891  0.163  H3   IDL 15 
IDL H4   H4   H 0 1 N N N 5.232  16.838 16.350 -4.244 1.258  -0.570 H4   IDL 16 
IDL H5   H5   H 0 1 N N N 5.369  17.195 18.766 -3.673 -1.116 -0.742 H5   IDL 17 
IDL H8   H8   H 0 1 N N N 9.464  19.176 20.828 0.936  -2.689 0.391  H8   IDL 18 
IDL H17  H17  H 0 1 N N N 11.589 18.733 18.451 1.580  0.946  1.539  H17  IDL 19 
IDL H17A H17A H 0 0 N N N 10.803 19.770 17.213 2.273  -0.688 1.676  H17A IDL 20 
IDL HO3  HO3  H 0 1 N N N 10.557 21.793 20.426 4.397  0.973  -0.809 HO3  IDL 21 
# 
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 
IDL C   N1   DOUB Y N 1  
IDL C   N2   SING Y N 2  
IDL C   C5   SING Y N 3  
IDL N1  C8   SING Y N 4  
IDL C2  N2   SING Y N 5  
IDL C2  C3   DOUB Y N 6  
IDL N2  C7   SING Y N 7  
IDL O2  C18  DOUB N N 8  
IDL C3  C4   SING Y N 9  
IDL O3  C18  SING N N 10 
IDL C4  C5   DOUB Y N 11 
IDL C7  C8   DOUB Y N 12 
IDL C7  C17  SING N N 13 
IDL C17 C18  SING N N 14 
IDL C2  H2   SING N N 15 
IDL C3  H3   SING N N 16 
IDL C4  H4   SING N N 17 
IDL C5  H5   SING N N 18 
IDL C8  H8   SING N N 19 
IDL C17 H17  SING N N 20 
IDL C17 H17A SING N N 21 
IDL HO3 O3   SING N N 22 
# 
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 
IDL SMILES           ACDLabs              12.01 "O=C(O)Cc1cnc2ccccn12"                                                       
IDL InChI            InChI                1.03  "InChI=1S/C9H8N2O2/c12-9(13)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6H,5H2,(H,12,13)" 
IDL InChIKey         InChI                1.03  ZVBVKRNOISRONE-UHFFFAOYSA-N                                                  
IDL SMILES_CANONICAL CACTVS               3.370 "OC(=O)Cc1cnc2ccccn12"                                                       
IDL SMILES           CACTVS               3.370 "OC(=O)Cc1cnc2ccccn12"                                                       
IDL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccn2c(c1)ncc2CC(=O)O"                                                     
IDL SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccn2c(c1)ncc2CC(=O)O"                                                     
# 
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 
IDL "SYSTEMATIC NAME" ACDLabs              12.01 "imidazo[1,2-a]pyridin-3-ylacetic acid"     
IDL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-imidazo[1,2-a]pyridin-3-ylethanoic 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 
IDL "Create component" 2011-11-29 PDBJ 
#