data_86M
# 
_chem_comp.id                                    86M 
_chem_comp.name                                  "5-[(imidazo[1,2-a]pyridin-8-yl)methoxy]-2-methoxypyridine-4-carbaldehyde" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-01-09 
_chem_comp.pdbx_modified_date                    2017-02-17 
_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                        283.282 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     86M 
_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        5UFJ 
_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 
86M C10  C1  C 0 1 Y N N -28.675 -14.356 19.728 -3.579 -1.966 -0.001 C10  86M 1  
86M C11  C2  C 0 1 Y N N -29.779 -15.072 19.982 -4.637 -1.128 -0.001 C11  86M 2  
86M C12  C3  C 0 1 Y N N -32.101 -14.947 20.880 -5.326 1.278  -0.000 C12  86M 3  
86M C13  C4  C 0 1 Y N N -32.813 -13.886 21.384 -4.587 2.409  0.000  C13  86M 4  
86M C14  C5  C 0 1 Y N N -30.905 -13.075 20.851 -3.188 0.752  0.001  C14  86M 5  
86M C15  C6  C 0 1 Y N N -26.764 -8.487  20.328 1.970  1.055  -0.001 C15  86M 6  
86M C1   C7  C 0 1 N N N -27.419 -3.995  21.580 5.743  2.304  -0.000 C1   86M 7  
86M O1   O1  O 0 1 N N N -26.562 -4.995  21.035 5.505  0.895  0.000  O1   86M 8  
86M C2   C8  C 0 1 Y N N -27.078 -6.289  20.938 4.210  0.488  -0.000 C2   86M 9  
86M C3   C9  C 0 1 Y N N -28.382 -6.562  21.361 3.920  -0.866 0.000  C3   86M 10 
86M C4   C10 C 0 1 Y N N -28.886 -7.880  21.261 2.579  -1.274 0.000  C4   86M 11 
86M C5   C11 C 0 1 N N N -30.306 -8.155  21.730 2.222  -2.701 0.001  C5   86M 12 
86M C6   C12 C 0 1 Y N N -28.042 -8.891  20.716 1.585  -0.278 -0.000 C6   86M 13 
86M O2   O2  O 0 1 N N N -28.426 -10.214 20.564 0.271  -0.617 0.000  O2   86M 14 
86M C7   C13 C 0 1 N N N -29.685 -10.799 20.904 -0.675 0.454  0.000  C7   86M 15 
86M C8   C14 C 0 1 Y N N -29.723 -12.288 20.585 -2.072 -0.109 0.001  C8   86M 16 
86M C9   C15 C 0 1 Y N N -28.661 -12.936 20.042 -2.270 -1.455 -0.001 C9   86M 17 
86M N1   N1  N 0 1 Y N N -30.878 -14.431 20.537 -4.453 0.224  0.000  N1   86M 18 
86M N2   N2  N 0 1 Y N N -32.071 -12.733 21.364 -3.295 2.074  0.001  N2   86M 19 
86M N3   N3  N 0 1 Y N N -26.273 -7.236  20.424 3.243  1.391  -0.001 N3   86M 20 
86M C10A H1  H 0 0 N N N -27.806 -14.828 19.295 -3.739 -3.034 0.002  C10A 86M 21 
86M C11A H2  H 0 0 N N N -29.813 -16.128 19.759 -5.639 -1.531 -0.001 C11A 86M 22 
86M C12A H3  H 0 0 N N N -32.434 -15.969 20.776 -6.404 1.216  -0.000 C12A 86M 23 
86M C13A H4  H 0 0 N N N -33.827 -13.951 21.749 -4.977 3.416  -0.000 C13A 86M 24 
86M C15A H5  H 0 0 N N N -26.112 -9.242  19.915 1.215  1.827  -0.005 C15A 86M 25 
86M HC1A H6  H 0 0 N N N -26.892 -3.030  21.599 6.816  2.492  0.000  HC1A 86M 26 
86M HC1C H7  H 0 0 N N N -28.322 -3.907  20.958 5.297  2.748  -0.891 HC1C 86M 27 
86M HC1B H8  H 0 0 N N N -27.706 -4.276  22.604 5.296  2.748  0.890  HC1B 86M 28 
86M HC3A H9  H 0 0 N N N -29.000 -5.772  21.761 4.715  -1.597 0.000  HC3A 86M 29 
86M HC5B H10 H 0 0 N N N -30.067 -8.855  22.516 2.998  -3.452 0.001  HC5B 86M 30 
86M HC7B H13 H 0 0 N N N -29.862 -10.661 21.981 -0.530 1.067  0.890  HC7B 86M 31 
86M HC7A H14 H 0 0 N N N -30.478 -10.293 20.334 -0.530 1.067  -0.890 HC7A 86M 32 
86M HC9A H15 H 0 0 N N N -27.764 -12.371 19.834 -1.426 -2.128 -0.001 HC9A 86M 33 
86M O3   O3  O 0 1 N N N -32.423 -8.167  21.968 1.056  -3.034 0.001  O3   86M 34 
# 
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 
86M C10 C11  DOUB Y N 1  
86M C10 C9   SING Y N 2  
86M C11 N1   SING Y N 3  
86M C9  C8   DOUB Y N 4  
86M C15 N3   DOUB Y N 5  
86M C15 C6   SING Y N 6  
86M N3  C2   SING Y N 7  
86M N1  C14  SING Y N 8  
86M N1  C12  SING Y N 9  
86M O2  C6   SING N N 10 
86M O2  C7   SING N N 11 
86M C8  C14  SING Y N 12 
86M C8  C7   SING N N 13 
86M C6  C4   DOUB Y N 14 
86M C14 N2   DOUB Y N 15 
86M C12 C13  DOUB Y N 16 
86M C2  O1   SING N N 17 
86M C2  C3   DOUB Y N 18 
86M O1  C1   SING N N 19 
86M C4  C3   SING Y N 20 
86M C4  C5   SING N N 21 
86M N2  C13  SING Y N 22 
86M C10 C10A SING N N 23 
86M C11 C11A SING N N 24 
86M C12 C12A SING N N 25 
86M C13 C13A SING N N 26 
86M C15 C15A SING N N 27 
86M C1  HC1A SING N N 28 
86M C1  HC1C SING N N 29 
86M C1  HC1B SING N N 30 
86M C3  HC3A SING N N 31 
86M C5  HC5B SING N N 32 
86M C7  HC7B SING N N 33 
86M C7  HC7A SING N N 34 
86M C9  HC9A SING N N 35 
86M C5  O3   DOUB N N 36 
# 
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 
86M SMILES           ACDLabs              12.01 "c2cn3ccnc3c(COc1cnc(OC)cc1C=O)c2"                                                                   
86M InChI            InChI                1.03  "InChI=1S/C15H13N3O3/c1-20-14-7-12(9-19)13(8-17-14)21-10-11-3-2-5-18-6-4-16-15(11)18/h2-9H,10H2,1H3" 
86M InChIKey         InChI                1.03  XSXGYUKSWKGACV-UHFFFAOYSA-N                                                                          
86M SMILES_CANONICAL CACTVS               3.385 "COc1cc(C=O)c(OCc2cccn3ccnc23)cn1"                                                                   
86M SMILES           CACTVS               3.385 "COc1cc(C=O)c(OCc2cccn3ccnc23)cn1"                                                                   
86M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(c(cn1)OCc2cccn3c2ncc3)C=O"                                                                   
86M SMILES           "OpenEye OEToolkits" 2.0.6 "COc1cc(c(cn1)OCc2cccn3c2ncc3)C=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 
86M "SYSTEMATIC NAME" ACDLabs              12.01 "5-[(imidazo[1,2-a]pyridin-8-yl)methoxy]-2-methoxypyridine-4-carbaldehyde" 
86M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(imidazo[1,2-a]pyridin-8-ylmethoxy)-2-methoxy-pyridine-4-carbaldehyde"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
86M "Create component" 2017-01-09 RCSB 
86M "Initial release"  2017-02-22 RCSB 
# 
