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 #