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 
# 
