data_QMY # _chem_comp.id QMY _chem_comp.name "6-[1-(2,2-difluoroethyl)-4-(6-methylpyridin-2-yl)-1H-imidazol-5-yl]imidazo[1,2-a]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 F2 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-22 _chem_comp.pdbx_modified_date 2020-01-31 _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 339.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QMY _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 5QTZ _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 QMY C13 C1 C 0 1 N N N 3.212 7.229 7.815 2.872 -1.619 -0.741 C13 QMY 1 QMY C18 C2 C 0 1 Y N N 5.047 7.965 3.877 0.653 0.792 1.180 C18 QMY 2 QMY C17 C3 C 0 1 Y N N 4.096 8.214 4.936 0.477 0.301 -0.137 C17 QMY 3 QMY C19 C4 C 0 1 Y N N 4.660 7.420 2.679 0.711 2.131 1.393 C19 QMY 4 QMY C20 C5 C 0 1 Y N N 3.295 7.097 2.489 0.594 3.015 0.299 C20 QMY 5 QMY C22 C6 C 0 1 Y N N 2.782 7.925 4.707 0.371 1.172 -1.181 C22 QMY 6 QMY C24 C7 C 0 1 Y N N 1.313 6.497 1.814 0.463 4.704 -1.055 C24 QMY 7 QMY C11 C8 C 0 1 Y N N 5.672 11.186 4.430 -3.186 -2.208 -0.654 C11 QMY 8 QMY C12 C9 C 0 1 N N N 9.802 11.565 5.346 -3.732 1.315 1.631 C12 QMY 9 QMY C1 C10 C 0 1 Y N N 4.547 8.754 6.232 0.407 -1.155 -0.380 C1 QMY 10 QMY N2 N1 N 0 1 Y N N 4.131 8.321 7.484 1.460 -1.997 -0.645 N2 QMY 11 QMY C3 C11 C 0 1 Y N N 4.834 9.053 8.394 0.949 -3.246 -0.800 C3 QMY 12 QMY N4 N2 N 0 1 Y N N 5.670 9.892 7.842 -0.345 -3.207 -0.646 N4 QMY 13 QMY C5 C12 C 0 1 Y N N 5.497 9.737 6.473 -0.729 -1.944 -0.379 C5 QMY 14 QMY C6 C13 C 0 1 Y N N 6.268 10.596 5.543 -2.114 -1.483 -0.135 C6 QMY 15 QMY N7 N3 N 0 1 Y N N 7.569 10.757 5.842 -2.326 -0.382 0.578 N7 QMY 16 QMY C8 C14 C 0 1 Y N N 8.338 11.504 5.025 -3.544 0.061 0.817 C8 QMY 17 QMY C9 C15 C 0 1 Y N N 7.806 12.142 3.897 -4.652 -0.610 0.333 C9 QMY 18 QMY C10 C16 C 0 1 Y N N 6.459 11.986 3.606 -4.475 -1.762 -0.421 C10 QMY 19 QMY C14 C17 C 0 1 N N N 4.049 5.947 8.182 3.494 -1.610 0.657 C14 QMY 20 QMY F15 F1 F 0 1 N N N 4.933 6.226 9.173 4.867 -1.360 0.554 F15 QMY 21 QMY F16 F2 F 0 1 N N N 4.826 5.651 7.115 2.894 -0.608 1.427 F16 QMY 22 QMY N21 N4 N 0 1 Y N N 2.376 7.348 3.519 0.424 2.517 -0.966 N21 QMY 23 QMY N23 N5 N 0 1 Y N N 2.638 6.581 1.451 0.614 4.338 0.220 N23 QMY 24 QMY C25 C18 C 0 1 Y N N 1.126 6.952 3.075 0.343 3.591 -1.812 C25 QMY 25 QMY H34 H1 H 0 1 N N N 2.588 7.520 8.673 3.398 -2.339 -1.368 H34 QMY 26 QMY H33 H2 H 0 1 N N N 2.568 7.014 6.949 2.953 -0.626 -1.182 H33 QMY 27 QMY H36 H3 H 0 1 N N N 6.086 8.214 4.032 0.737 0.106 2.009 H36 QMY 28 QMY H37 H4 H 0 1 N N N 5.382 7.241 1.896 0.844 2.517 2.392 H37 QMY 29 QMY H38 H5 H 0 1 N N N 2.048 8.151 5.466 0.237 0.794 -2.184 H38 QMY 30 QMY H39 H6 H 0 1 N N N 0.527 6.118 1.177 0.440 5.720 -1.421 H39 QMY 31 QMY H29 H7 H 0 1 N N N 4.626 11.027 4.212 -3.013 -3.103 -1.233 H29 QMY 32 QMY H32 H8 H 0 1 N N N 10.008 10.958 6.240 -3.741 2.180 0.968 H32 QMY 33 QMY H30 H9 H 0 1 N N N 10.380 11.173 4.496 -4.677 1.260 2.170 H30 QMY 34 QMY H31 H10 H 0 1 N N N 10.092 12.609 5.537 -2.912 1.412 2.343 H31 QMY 35 QMY H26 H11 H 0 1 N N N 4.712 8.950 9.462 1.525 -4.133 -1.018 H26 QMY 36 QMY H27 H12 H 0 1 N N N 8.436 12.747 3.262 -5.645 -0.238 0.535 H27 QMY 37 QMY H28 H13 H 0 1 N N N 6.025 12.480 2.749 -5.325 -2.303 -0.811 H28 QMY 38 QMY H35 H14 H 0 1 N N N 3.363 5.128 8.446 3.335 -2.578 1.132 H35 QMY 39 QMY H40 H15 H 0 1 N N N 0.195 6.997 3.621 0.207 3.556 -2.882 H40 QMY 40 # # 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 QMY N23 C24 SING Y N 1 QMY N23 C20 DOUB Y N 2 QMY C24 C25 DOUB Y N 3 QMY C20 C19 SING Y N 4 QMY C20 N21 SING Y N 5 QMY C19 C18 DOUB Y N 6 QMY C25 N21 SING Y N 7 QMY N21 C22 SING Y N 8 QMY C10 C9 DOUB Y N 9 QMY C10 C11 SING Y N 10 QMY C18 C17 SING Y N 11 QMY C9 C8 SING Y N 12 QMY C11 C6 DOUB Y N 13 QMY C22 C17 DOUB Y N 14 QMY C17 C1 SING N N 15 QMY C8 C12 SING N N 16 QMY C8 N7 DOUB Y N 17 QMY C6 N7 SING Y N 18 QMY C6 C5 SING N N 19 QMY C1 C5 DOUB Y N 20 QMY C1 N2 SING Y N 21 QMY C5 N4 SING Y N 22 QMY F16 C14 SING N N 23 QMY N2 C13 SING N N 24 QMY N2 C3 SING Y N 25 QMY C13 C14 SING N N 26 QMY N4 C3 DOUB Y N 27 QMY C14 F15 SING N N 28 QMY C13 H34 SING N N 29 QMY C13 H33 SING N N 30 QMY C18 H36 SING N N 31 QMY C19 H37 SING N N 32 QMY C22 H38 SING N N 33 QMY C24 H39 SING N N 34 QMY C11 H29 SING N N 35 QMY C12 H32 SING N N 36 QMY C12 H30 SING N N 37 QMY C12 H31 SING N N 38 QMY C3 H26 SING N N 39 QMY C9 H27 SING N N 40 QMY C10 H28 SING N N 41 QMY C14 H35 SING N N 42 QMY C25 H40 SING N N 43 # # 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 QMY SMILES ACDLabs 12.01 "C(C(F)F)n3c(c1ccc2n(c1)ccn2)c(nc3)c4cccc(C)n4" QMY InChI InChI 1.03 "InChI=1S/C18H15F2N5/c1-12-3-2-4-14(23-12)17-18(25(11-22-17)10-15(19)20)13-5-6-16-21-7-8-24(16)9-13/h2-9,11,15H,10H2,1H3" QMY InChIKey InChI 1.03 WLMJUROXDOGLTR-UHFFFAOYSA-N QMY SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(n1)c2ncn(CC(F)F)c2c3ccc4nccn4c3" QMY SMILES CACTVS 3.385 "Cc1cccc(n1)c2ncn(CC(F)F)c2c3ccc4nccn4c3" QMY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(n1)c2c(n(cn2)CC(F)F)c3ccc4nccn4c3" QMY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(n1)c2c(n(cn2)CC(F)F)c3ccc4nccn4c3" # # 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 QMY "SYSTEMATIC NAME" ACDLabs 12.01 "6-[1-(2,2-difluoroethyl)-4-(6-methylpyridin-2-yl)-1H-imidazol-5-yl]imidazo[1,2-a]pyridine" QMY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[3-[2,2-bis(fluoranyl)ethyl]-5-(6-methylpyridin-2-yl)imidazol-4-yl]imidazo[1,2-a]pyridine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QMY "Create component" 2019-11-22 RCSB QMY "Initial release" 2020-02-05 RCSB ##