data_39L # _chem_comp.id 39L _chem_comp.name "[1-fluoro-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl]bis(phosphonic acid)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 F N2 O6 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-10 _chem_comp.pdbx_modified_date 2015-06-19 _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 324.139 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 39L _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 4QPF _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 39L O4 O4 O 0 1 N N N 15.118 -37.130 24.651 2.360 -2.703 -0.370 O4 39L 1 39L P2 P2 P 0 1 N N N 15.252 -35.840 23.764 2.597 -1.127 -0.139 P2 39L 2 39L O6 O6 O 0 1 N N N 14.134 -35.744 22.745 3.473 -0.928 1.038 O6 39L 3 39L O5 O5 O 0 1 N N N 16.655 -35.763 23.199 3.297 -0.493 -1.442 O5 39L 4 39L C9 C9 C 0 1 N N N 15.019 -34.306 24.834 0.995 -0.307 0.150 C9 39L 5 39L F F F 0 1 N N N 13.787 -34.462 25.498 0.386 -0.859 1.283 F 39L 6 39L P1 P1 P 0 1 N N N 16.355 -34.212 26.140 1.263 1.477 0.413 P1 39L 7 39L O3 O3 O 0 1 N N N 16.096 -33.048 27.014 1.842 2.136 -0.937 O3 39L 8 39L O1 O1 O 0 1 N N N 16.295 -35.584 26.726 -0.134 2.179 0.797 O1 39L 9 39L O2 O2 O 0 1 N N N 17.699 -34.039 25.424 2.233 1.673 1.513 O2 39L 10 39L C8 C8 C 0 1 N N N 14.960 -33.077 23.902 0.090 -0.514 -1.066 C8 39L 11 39L C2 C2 C 0 1 Y N N 14.573 -31.763 24.584 -1.235 0.164 -0.827 C2 39L 12 39L C1 C1 C 0 1 Y N N 13.769 -31.493 25.675 -1.524 1.464 -1.057 C1 39L 13 39L N1 N1 N 0 1 Y N N 13.740 -30.148 25.903 -2.797 1.683 -0.721 N1 39L 14 39L C7 C7 C 0 1 Y N N 14.486 -29.598 24.871 -3.332 0.553 -0.281 C7 39L 15 39L N2 N2 N 0 1 Y N N 14.962 -30.557 24.084 -2.372 -0.423 -0.342 N2 39L 16 39L C3 C3 C 0 1 Y N N 15.814 -30.301 23.044 -2.658 -1.699 0.049 C3 39L 17 39L C4 C4 C 0 1 Y N N 16.145 -28.937 22.817 -3.889 -2.021 0.498 C4 39L 18 39L C5 C5 C 0 1 Y N N 15.611 -27.933 23.573 -4.895 -1.044 0.569 C5 39L 19 39L C6 C6 C 0 1 Y N N 14.767 -28.227 24.637 -4.622 0.234 0.191 C6 39L 20 39L H1 H1 H 0 1 N N N 14.350 -37.621 24.383 1.794 -2.908 -1.127 H1 39L 21 39L H2 H2 H 0 1 N N N 16.612 -35.662 22.255 4.156 -0.882 -1.656 H2 39L 22 39L H3 H3 H 0 1 N N N 16.819 -32.435 26.948 1.257 2.045 -1.702 H3 39L 23 39L H4 H4 H 0 1 N N N 17.100 -36.049 26.528 -0.066 3.131 0.951 H4 39L 24 39L H5 H5 H 0 1 N N N 14.221 -33.282 23.114 0.564 -0.084 -1.948 H5 39L 25 39L H6 H6 H 0 1 N N N 15.953 -32.946 23.448 -0.071 -1.580 -1.223 H6 39L 26 39L H7 H7 H 0 1 N N N 13.243 -32.234 26.259 -0.839 2.202 -1.447 H7 39L 27 39L H8 H8 H 0 1 N N N 16.214 -31.093 22.428 -1.891 -2.458 -0.002 H8 39L 28 39L H9 H9 H 0 1 N N N 16.837 -28.688 22.026 -4.101 -3.035 0.803 H9 39L 29 39L H10 H10 H 0 1 N N N 15.846 -26.904 23.343 -5.880 -1.304 0.928 H10 39L 30 39L H11 H11 H 0 1 N N N 14.345 -27.449 25.256 -5.387 0.994 0.241 H11 39L 31 # 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 39L O6 P2 DOUB N N 1 39L C4 C3 DOUB Y N 2 39L C4 C5 SING Y N 3 39L C3 N2 SING Y N 4 39L O5 P2 SING N N 5 39L C5 C6 DOUB Y N 6 39L P2 O4 SING N N 7 39L P2 C9 SING N N 8 39L C8 C2 SING N N 9 39L C8 C9 SING N N 10 39L N2 C2 SING Y N 11 39L N2 C7 SING Y N 12 39L C2 C1 DOUB Y N 13 39L C6 C7 SING Y N 14 39L C9 F SING N N 15 39L C9 P1 SING N N 16 39L C7 N1 DOUB Y N 17 39L O2 P1 DOUB N N 18 39L C1 N1 SING Y N 19 39L P1 O1 SING N N 20 39L P1 O3 SING N N 21 39L O4 H1 SING N N 22 39L O5 H2 SING N N 23 39L O3 H3 SING N N 24 39L O1 H4 SING N N 25 39L C8 H5 SING N N 26 39L C8 H6 SING N N 27 39L C1 H7 SING N N 28 39L C3 H8 SING N N 29 39L C4 H9 SING N N 30 39L C5 H10 SING N N 31 39L C6 H11 SING N N 32 # 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 39L SMILES ACDLabs 12.01 "O=P(O)(O)C(F)(P(=O)(O)O)Cc1cnc2ccccn12" 39L InChI InChI 1.03 "InChI=1S/C9H11FN2O6P2/c10-9(19(13,14)15,20(16,17)18)5-7-6-11-8-3-1-2-4-12(7)8/h1-4,6H,5H2,(H2,13,14,15)(H2,16,17,18)" 39L InChIKey InChI 1.03 MGBVLKIPHVCMLV-UHFFFAOYSA-N 39L SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)C(F)(Cc1cnc2ccccn12)[P](O)(O)=O" 39L SMILES CACTVS 3.385 "O[P](O)(=O)C(F)(Cc1cnc2ccccn12)[P](O)(O)=O" 39L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccn2c(c1)ncc2CC(F)(P(=O)(O)O)P(=O)(O)O" 39L SMILES "OpenEye OEToolkits" 1.7.6 "c1ccn2c(c1)ncc2CC(F)(P(=O)(O)O)P(=O)(O)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 39L "SYSTEMATIC NAME" ACDLabs 12.01 "[1-fluoro-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl]bis(phosphonic acid)" 39L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1-fluoranyl-2-imidazo[1,2-a]pyridin-3-yl-1-phosphono-ethyl)phosphonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 39L "Create component" 2014-07-10 RCSB 39L "Initial release" 2015-06-24 RCSB #