data_9MA # _chem_comp.id 9MA _chem_comp.name "2-(2,6-difluorophenyl)-N-(2,6-dimethylphenyl)-5-methylimidazo[1,2-a]pyridin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H19 F2 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-19 _chem_comp.pdbx_modified_date 2017-06-30 _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 363.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9MA _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 5Q12 _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 9MA N3 N1 N 0 1 N N N -13.823 50.942 6.255 -13.823 50.942 6.255 N3 9MA 1 9MA C4 C1 C 0 1 Y N N -15.923 52.401 10.363 -15.923 52.401 10.363 C4 9MA 2 9MA C5 C2 C 0 1 Y N N -15.807 52.167 8.965 -15.807 52.167 8.965 C5 9MA 3 9MA C7 C3 C 0 1 Y N N -13.542 51.230 9.371 -13.542 51.230 9.371 C7 9MA 4 9MA C8 C4 C 0 1 Y N N -13.701 51.472 10.704 -13.701 51.472 10.704 C8 9MA 5 9MA C13 C5 C 0 1 Y N N -14.929 48.802 5.689 -14.929 48.802 5.689 C13 9MA 6 9MA C15 C6 C 0 1 Y N N -15.018 48.090 3.370 -15.018 48.090 3.370 C15 9MA 7 9MA C17 C7 C 0 1 Y N N -15.310 47.884 4.710 -15.310 47.884 4.710 C17 9MA 8 9MA C20 C8 C 0 1 Y N N -16.621 52.062 5.488 -16.621 52.062 5.488 C20 9MA 9 9MA C21 C9 C 0 1 Y N N -16.207 52.986 4.537 -16.207 52.986 4.537 C21 9MA 10 9MA C22 C10 C 0 1 Y N N -17.637 51.200 5.080 -17.637 51.200 5.080 C22 9MA 11 9MA C26 C11 C 0 1 Y N N -18.214 51.242 3.833 -18.214 51.242 3.833 C26 9MA 12 9MA C19 C12 C 0 1 N N N -13.185 51.420 3.434 -13.185 51.420 3.434 C19 9MA 13 9MA C14 C13 C 0 1 Y N N -13.926 50.189 3.899 -13.926 50.189 3.899 C14 9MA 14 9MA C16 C14 C 0 1 Y N N -14.336 49.229 2.971 -14.336 49.229 2.971 C16 9MA 15 9MA C18 C15 C 0 1 N N N -15.267 48.532 7.144 -15.267 48.532 7.144 C18 9MA 16 9MA C12 C16 C 0 1 Y N N -14.232 49.962 5.273 -14.232 49.962 5.273 C12 9MA 17 9MA C2 C17 C 0 1 Y N N -14.761 51.471 7.109 -14.761 51.471 7.109 C2 9MA 18 9MA C1 C18 C 0 1 Y N N -16.015 51.982 6.831 -16.015 51.982 6.831 C1 9MA 19 9MA N10 N2 N 0 1 Y N N -16.656 52.407 7.968 -16.656 52.407 7.968 N10 9MA 20 9MA C9 C19 C 0 1 Y N N -14.896 52.062 11.206 -14.896 52.062 11.206 C9 9MA 21 9MA C11 C20 C 0 1 N N N -12.306 50.618 8.813 -12.306 50.618 8.813 C11 9MA 22 9MA N6 N3 N 0 1 Y N N -14.610 51.583 8.505 -14.610 51.583 8.505 N6 9MA 23 9MA F24 F1 F 0 1 N N N -15.221 53.845 4.878 -15.221 53.845 4.878 F24 9MA 24 9MA C27 C21 C 0 1 Y N N -16.750 53.073 3.272 -16.750 53.073 3.272 C27 9MA 25 9MA C25 C22 C 0 1 Y N N -17.764 52.190 2.926 -17.764 52.190 2.926 C25 9MA 26 9MA F23 F2 F 0 1 N N N -18.076 50.277 5.966 -18.076 50.277 5.966 F23 9MA 27 9MA H1 H1 H 0 1 N N N -12.868 51.232 6.312 -12.868 51.232 6.312 H1 9MA 28 9MA H2 H2 H 0 1 N N N -16.822 52.847 10.762 -16.822 52.847 10.762 H2 9MA 29 9MA H3 H3 H 0 1 N N N -12.908 51.212 11.390 -12.908 51.212 11.390 H3 9MA 30 9MA H4 H4 H 0 1 N N N -15.323 47.360 2.635 -15.323 47.360 2.635 H4 9MA 31 9MA H5 H5 H 0 1 N N N -15.845 46.992 5.002 -15.845 46.992 5.002 H5 9MA 32 9MA H6 H6 H 0 1 N N N -19.001 50.552 3.565 -19.000 50.552 3.565 H6 9MA 33 9MA H7 H7 H 0 1 N N N -13.907 52.218 3.203 -13.906 52.217 3.203 H7 9MA 34 9MA H8 H8 H 0 1 N N N -12.504 51.760 4.228 -12.505 51.760 4.228 H8 9MA 35 9MA H9 H9 H 0 1 N N N -12.604 51.179 2.532 -12.604 51.179 2.532 H9 9MA 36 9MA H10 H10 H 0 1 N N N -14.118 49.377 1.924 -14.118 49.377 1.924 H10 9MA 37 9MA H11 H11 H 0 1 N N N -14.447 47.968 7.613 -14.447 47.967 7.613 H11 9MA 38 9MA H12 H12 H 0 1 N N N -15.403 49.487 7.672 -15.403 49.487 7.672 H12 9MA 39 9MA H13 H13 H 0 1 N N N -16.196 47.946 7.202 -16.196 47.946 7.202 H13 9MA 40 9MA H14 H14 H 0 1 N N N -14.995 52.245 12.266 -14.995 52.245 12.266 H14 9MA 41 9MA H15 H15 H 0 1 N N N -11.589 51.411 8.553 -11.589 51.411 8.553 H15 9MA 42 9MA H16 H16 H 0 1 N N N -11.857 49.950 9.563 -11.857 49.950 9.563 H16 9MA 43 9MA H17 H17 H 0 1 N N N -12.558 50.041 7.911 -12.558 50.041 7.911 H17 9MA 44 9MA H18 H18 H 0 1 N N N -16.395 53.810 2.567 -16.395 53.811 2.567 H18 9MA 45 9MA H19 H19 H 0 1 N N N -18.206 52.242 1.942 -18.206 52.242 1.942 H19 9MA 46 # 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 9MA C25 C27 DOUB Y N 1 9MA C25 C26 SING Y N 2 9MA C16 C15 DOUB Y N 3 9MA C16 C14 SING Y N 4 9MA C27 C21 SING Y N 5 9MA C15 C17 SING Y N 6 9MA C19 C14 SING N N 7 9MA C26 C22 DOUB Y N 8 9MA C14 C12 DOUB Y N 9 9MA C21 F24 SING N N 10 9MA C21 C20 DOUB Y N 11 9MA C17 C13 DOUB Y N 12 9MA C22 C20 SING Y N 13 9MA C22 F23 SING N N 14 9MA C12 C13 SING Y N 15 9MA C12 N3 SING N N 16 9MA C20 C1 SING N N 17 9MA C13 C18 SING N N 18 9MA N3 C2 SING N N 19 9MA C1 C2 DOUB Y N 20 9MA C1 N10 SING Y N 21 9MA C2 N6 SING Y N 22 9MA N10 C5 DOUB Y N 23 9MA N6 C5 SING Y N 24 9MA N6 C7 SING Y N 25 9MA C11 C7 SING N N 26 9MA C5 C4 SING Y N 27 9MA C7 C8 DOUB Y N 28 9MA C4 C9 DOUB Y N 29 9MA C8 C9 SING Y N 30 9MA N3 H1 SING N N 31 9MA C4 H2 SING N N 32 9MA C8 H3 SING N N 33 9MA C15 H4 SING N N 34 9MA C17 H5 SING N N 35 9MA C26 H6 SING N N 36 9MA C19 H7 SING N N 37 9MA C19 H8 SING N N 38 9MA C19 H9 SING N N 39 9MA C16 H10 SING N N 40 9MA C18 H11 SING N N 41 9MA C18 H12 SING N N 42 9MA C18 H13 SING N N 43 9MA C9 H14 SING N N 44 9MA C11 H15 SING N N 45 9MA C11 H16 SING N N 46 9MA C11 H17 SING N N 47 9MA C27 H18 SING N N 48 9MA C25 H19 SING N N 49 # 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 9MA SMILES ACDLabs 12.01 "N(c3n1c(cccc1C)nc3c2c(F)cccc2F)c4c(C)cccc4C" 9MA InChI InChI 1.03 "InChI=1S/C22H19F2N3/c1-13-7-4-8-14(2)20(13)26-22-21(19-16(23)10-6-11-17(19)24)25-18-12-5-9-15(3)27(18)22/h4-12,26H,1-3H3" 9MA InChIKey InChI 1.03 RBMQZHVGMQCJOU-UHFFFAOYSA-N 9MA SMILES_CANONICAL CACTVS 3.385 "Cc1cccc2nc(c(Nc3c(C)cccc3C)n12)c4c(F)cccc4F" 9MA SMILES CACTVS 3.385 "Cc1cccc2nc(c(Nc3c(C)cccc3C)n12)c4c(F)cccc4F" 9MA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1Nc2c(nc3n2c(ccc3)C)c4c(cccc4F)F)C" 9MA SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1Nc2c(nc3n2c(ccc3)C)c4c(cccc4F)F)C" # 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 9MA "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2,6-difluorophenyl)-N-(2,6-dimethylphenyl)-5-methylimidazo[1,2-a]pyridin-3-amine" 9MA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2,6-bis(fluoranyl)phenyl]-~{N}-(2,6-dimethylphenyl)-5-methyl-imidazo[1,2-a]pyridin-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9MA "Create component" 2017-05-19 RCSB 9MA "Initial release" 2017-07-05 RCSB #