data_PM1 # _chem_comp.id PM1 _chem_comp.name "[2-AMINO-6-(2,6-DIFLUORO-BENZOYL)-IMIDAZO[1,2-A]PYRIDIN-3-YL]-PHENYL-METHANONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H13 F2 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-07-21 _chem_comp.pdbx_modified_date 2011-06-04 _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 377.344 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PM1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1PYE _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 PM1 C1 C1 C 0 1 Y N N 12.164 -8.888 22.864 0.333 0.160 -1.239 C1 PM1 1 PM1 C2 C2 C 0 1 Y N N 13.034 -9.259 23.935 0.239 0.510 0.091 C2 PM1 2 PM1 N3 N3 N 0 1 Y N N 13.976 -10.250 23.842 1.102 0.001 0.995 N3 PM1 3 PM1 C4 C4 C 0 1 Y N N 14.134 -10.948 22.596 2.086 -0.869 0.614 C4 PM1 4 PM1 C5 C5 C 0 1 Y N N 13.315 -10.645 21.504 2.206 -1.244 -0.737 C5 PM1 5 PM1 C6 C6 C 0 1 Y N N 12.335 -9.604 21.629 1.343 -0.738 -1.656 C6 PM1 6 PM1 C10 C10 C 0 1 Y N N 14.941 -10.778 24.721 1.223 0.178 2.367 C10 PM1 7 PM1 C11 C11 C 0 1 Y N N 15.594 -11.795 23.983 2.309 -0.606 2.766 C11 PM1 8 PM1 N12 N12 N 0 1 Y N N 15.113 -11.872 22.730 2.791 -1.216 1.689 N12 PM1 9 PM1 C13 C13 C 0 1 N N N 15.293 -10.497 26.129 0.416 0.986 3.190 C13 PM1 10 PM1 C14 C14 C 0 1 Y N N 14.660 -9.462 26.984 -0.738 0.396 3.902 C14 PM1 11 PM1 C15 C15 C 0 1 Y N N 13.397 -9.737 27.636 -1.470 1.165 4.808 C15 PM1 12 PM1 C16 C16 C 0 1 Y N N 12.778 -8.733 28.471 -2.546 0.609 5.468 C16 PM1 13 PM1 C17 C17 C 0 1 Y N N 13.423 -7.470 28.649 -2.901 -0.707 5.234 C17 PM1 14 PM1 C18 C18 C 0 1 Y N N 14.668 -7.193 28.000 -2.179 -1.475 4.338 C18 PM1 15 PM1 C19 C19 C 0 1 Y N N 15.293 -8.184 27.167 -1.104 -0.929 3.666 C19 PM1 16 PM1 C23 C23 C 0 1 N N N 11.107 -7.797 22.975 -0.613 0.721 -2.222 C23 PM1 17 PM1 C24 C24 C 0 1 Y N N 10.944 -7.050 24.311 -0.582 0.259 -3.622 C24 PM1 18 PM1 C25 C25 C 0 1 Y N N 9.752 -7.248 25.088 0.291 0.853 -4.540 C25 PM1 19 PM1 C26 C26 C 0 1 Y N N 9.519 -6.589 26.342 0.316 0.410 -5.849 C26 PM1 20 PM1 C27 C27 C 0 1 Y N N 10.496 -5.677 26.858 -0.525 -0.609 -6.255 C27 PM1 21 PM1 C28 C28 C 0 1 Y N N 11.707 -5.431 26.137 -1.395 -1.198 -5.356 C28 PM1 22 PM1 C29 C29 C 0 1 Y N N 11.928 -6.094 24.883 -1.430 -0.772 -4.042 C29 PM1 23 PM1 O33 O33 O 0 1 N N N 10.379 -7.517 21.989 -1.419 1.564 -1.877 O33 PM1 24 PM1 O34 O34 O 0 1 N N N 16.219 -11.172 26.628 0.670 2.172 3.317 O34 PM1 25 PM1 N35 N35 N 0 1 N N N 16.674 -12.647 24.481 2.794 -0.731 4.058 N35 PM1 26 PM1 F36 F36 F 0 1 N N N 8.800 -8.083 24.669 1.114 1.849 -4.146 F36 PM1 27 PM1 F39 F39 F 0 1 N N N 13.091 -5.809 24.278 -2.281 -1.349 -3.165 F39 PM1 28 PM1 H2 H2 H 0 1 N N N 12.974 -8.741 24.907 -0.530 1.196 0.413 H2 PM1 29 PM1 H5 H5 H 0 1 N N N 13.439 -11.213 20.567 2.982 -1.931 -1.042 H5 PM1 30 PM1 H6 H6 H 0 1 N N N 11.703 -9.350 20.762 1.426 -1.019 -2.696 H6 PM1 31 PM1 H15 H15 H 0 1 N N N 12.905 -10.714 27.496 -1.195 2.193 4.992 H15 PM1 32 PM1 H16 H16 H 0 1 N N N 11.815 -8.930 28.972 -3.114 1.203 6.170 H16 PM1 33 PM1 H17 H17 H 0 1 N N N 12.957 -6.704 29.291 -3.744 -1.137 5.754 H17 PM1 34 PM1 H18 H18 H 0 1 N N N 15.148 -6.210 28.143 -2.460 -2.502 4.159 H18 PM1 35 PM1 H19 H19 H 0 1 N N N 16.253 -7.965 26.671 -0.542 -1.529 2.967 H19 PM1 36 PM1 H26 H26 H 0 1 N N N 8.592 -6.783 26.907 0.992 0.864 -6.558 H26 PM1 37 PM1 H27 H27 H 0 1 N N N 10.315 -5.161 27.816 -0.502 -0.948 -7.281 H27 PM1 38 PM1 H28 H28 H 0 1 N N N 12.462 -4.737 26.544 -2.048 -1.994 -5.681 H28 PM1 39 PM1 H351 1H35 H 0 0 N N N 16.329 -13.084 25.335 3.506 -1.361 4.250 H351 PM1 40 PM1 H352 2H35 H 0 0 N N N 17.144 -13.379 23.949 2.424 -0.186 4.769 H352 PM1 41 # 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 PM1 C1 C2 DOUB Y N 1 PM1 C1 C6 SING Y N 2 PM1 C1 C23 SING N N 3 PM1 C2 N3 SING Y N 4 PM1 C2 H2 SING N N 5 PM1 N3 C4 SING Y N 6 PM1 N3 C10 SING Y N 7 PM1 C4 C5 SING Y N 8 PM1 C4 N12 DOUB Y N 9 PM1 C5 C6 DOUB Y N 10 PM1 C5 H5 SING N N 11 PM1 C6 H6 SING N N 12 PM1 C10 C11 DOUB Y N 13 PM1 C10 C13 SING N N 14 PM1 C11 N12 SING Y N 15 PM1 C11 N35 SING N N 16 PM1 C13 C14 SING N N 17 PM1 C13 O34 DOUB N N 18 PM1 C14 C15 DOUB Y N 19 PM1 C14 C19 SING Y N 20 PM1 C15 C16 SING Y N 21 PM1 C15 H15 SING N N 22 PM1 C16 C17 DOUB Y N 23 PM1 C16 H16 SING N N 24 PM1 C17 C18 SING Y N 25 PM1 C17 H17 SING N N 26 PM1 C18 C19 DOUB Y N 27 PM1 C18 H18 SING N N 28 PM1 C19 H19 SING N N 29 PM1 C23 C24 SING N N 30 PM1 C23 O33 DOUB N N 31 PM1 C24 C25 DOUB Y N 32 PM1 C24 C29 SING Y N 33 PM1 C25 C26 SING Y N 34 PM1 C25 F36 SING N N 35 PM1 C26 C27 DOUB Y N 36 PM1 C26 H26 SING N N 37 PM1 C27 C28 SING Y N 38 PM1 C27 H27 SING N N 39 PM1 C28 C29 DOUB Y N 40 PM1 C28 H28 SING N N 41 PM1 C29 F39 SING N N 42 PM1 N35 H351 SING N N 43 PM1 N35 H352 SING N N 44 # 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 PM1 SMILES ACDLabs 10.04 "Fc1cccc(F)c1C(=O)c2ccc3nc(c(n3c2)C(=O)c4ccccc4)N" PM1 SMILES_CANONICAL CACTVS 3.341 "Nc1nc2ccc(cn2c1C(=O)c3ccccc3)C(=O)c4c(F)cccc4F" PM1 SMILES CACTVS 3.341 "Nc1nc2ccc(cn2c1C(=O)c3ccccc3)C(=O)c4c(F)cccc4F" PM1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)c2c(nc3n2cc(cc3)C(=O)c4c(cccc4F)F)N" PM1 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)c2c(nc3n2cc(cc3)C(=O)c4c(cccc4F)F)N" PM1 InChI InChI 1.03 "InChI=1S/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2" PM1 InChIKey InChI 1.03 WUGJIPFLBOATGL-UHFFFAOYSA-N # 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 PM1 "SYSTEMATIC NAME" ACDLabs 10.04 "{2-amino-6-[(2,6-difluorophenyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}(phenyl)methanone" PM1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-amino-6-(2,6-difluorophenyl)carbonyl-imidazo[3,2-a]pyridin-3-yl]-phenyl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PM1 "Create component" 2003-07-21 RCSB PM1 "Modify descriptor" 2011-06-04 RCSB #