data_LLF # _chem_comp.id LLF _chem_comp.name "(4-{(E)-[(2,2-DIFLUOROETHYL)IMINO]METHYL}-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 F2 N2 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(E)-N-(2,2-DIFLUOROETHYL)PYRIDOXIMINE-5'-PHOSPHATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-04-05 _chem_comp.pdbx_modified_date 2021-03-13 _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 310.191 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LLF _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 ? _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 LLF CBF CBF C 0 1 N N N 8.661 -2.987 43.006 -3.918 -2.611 0.099 CBF LLF 1 LLF CAF CAF C 0 1 N N N 8.341 -1.882 41.996 -3.019 -2.129 -1.040 CAF LLF 2 LLF F1 F1 F 0 1 N N N 9.490 -3.892 42.265 -3.188 -2.636 1.292 F1 LLF 3 LLF F2 F2 F 0 1 N N N 9.396 -2.459 44.136 -5.005 -1.741 0.236 F2 LLF 4 LLF NF NF N 0 1 N N N 7.958 -0.697 42.729 -2.530 -0.781 -0.739 NF LLF 5 LLF C4A C4A C 0 1 N N N 6.686 -0.776 42.385 -1.268 -0.579 -0.546 C4A LLF 6 LLF C4 C4 C 0 1 Y N N 5.722 -0.141 43.331 -0.775 0.779 -0.242 C4 LLF 7 LLF C3 C3 C 0 1 Y N N 6.151 0.378 44.564 -1.661 1.866 -0.154 C3 LLF 8 LLF O3 O3 O 0 1 N N N 7.458 0.029 45.101 -2.992 1.689 -0.351 O3 LLF 9 LLF C2 C2 C 0 1 Y N N 5.324 1.268 45.263 -1.150 3.124 0.128 C2 LLF 10 LLF C2A C2A C 0 1 N N N 5.520 1.423 46.739 -2.084 4.303 0.220 C2A LLF 11 LLF N1 N1 N 0 1 Y N N 4.112 1.608 44.734 0.141 3.301 0.320 N1 LLF 12 LLF C5 C5 C 0 1 Y N N 4.472 0.230 42.815 0.587 1.020 -0.029 C5 LLF 13 LLF C6 C6 C 0 1 Y N N 3.665 1.120 43.537 1.004 2.305 0.252 C6 LLF 14 LLF C5M C5M C 0 1 N N N 4.266 0.059 41.338 1.584 -0.107 -0.105 C5M LLF 15 LLF O4P O4P O 0 1 N N N 3.470 -1.056 40.865 2.896 0.399 0.150 O4P LLF 16 LLF P P P 0 1 N N N 3.972 -2.084 39.742 3.904 -0.853 0.053 P LLF 17 LLF OP1 OP1 O 0 1 N N N 3.008 -3.160 39.889 3.915 -1.419 -1.454 OP1 LLF 18 LLF OP2 OP2 O 0 1 N N N 3.861 -1.548 38.376 5.388 -0.378 0.459 OP2 LLF 19 LLF OP3 OP3 O 0 1 N N N 5.326 -2.620 39.969 3.457 -1.919 0.978 OP3 LLF 20 LLF HBF HBF H 0 1 N N N 7.755 -3.457 43.415 -4.282 -3.614 -0.124 HBF LLF 21 LLF HAF1 1HAF H 0 0 N N N 7.522 -2.199 41.333 -3.588 -2.110 -1.969 HAF1 LLF 22 LLF HAF2 2HAF H 0 0 N N N 9.227 -1.671 41.379 -2.172 -2.807 -1.147 HAF2 LLF 23 LLF H4A H4A H 0 1 N N N 6.364 -1.268 41.479 -0.573 -1.404 -0.606 H4A LLF 24 LLF HO3 HO3 H 0 1 N N N 8.083 -0.047 44.390 -3.378 1.488 0.513 HO3 LLF 25 LLF H2A1 1H2A H 0 0 N N N 5.066 0.567 47.261 -2.184 4.766 -0.762 H2A1 LLF 26 LLF H2A2 2H2A H 0 0 N N N 5.042 2.354 47.076 -3.062 3.966 0.564 H2A2 LLF 27 LLF H2A3 3H2A H 0 0 N N N 6.596 1.461 46.965 -1.682 5.031 0.926 H2A3 LLF 28 LLF H6 H6 H 0 1 N N N 2.701 1.417 43.152 2.053 2.499 0.417 H6 LLF 29 LLF H5M1 1H5M H 0 0 N N N 5.274 -0.143 40.946 1.335 -0.863 0.640 H5M1 LLF 30 LLF H5M2 2H5M H 0 0 N N N 3.763 0.972 40.986 1.553 -0.554 -1.099 H5M2 LLF 31 LLF HP1 HP1 H 0 1 N N N 2.797 -3.516 39.034 4.211 -0.695 -2.022 HP1 LLF 32 LLF HP2 HP2 H 0 1 N N N 3.837 -0.599 38.409 5.959 -1.156 0.388 HP2 LLF 33 # # 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 LLF CBF CAF SING N N 1 LLF CBF F1 SING N N 2 LLF CBF F2 SING N N 3 LLF CBF HBF SING N N 4 LLF CAF NF SING N N 5 LLF CAF HAF1 SING N N 6 LLF CAF HAF2 SING N N 7 LLF NF C4A DOUB N N 8 LLF C4A C4 SING N N 9 LLF C4A H4A SING N N 10 LLF C4 C3 DOUB Y N 11 LLF C4 C5 SING Y N 12 LLF C3 O3 SING N N 13 LLF C3 C2 SING Y N 14 LLF O3 HO3 SING N N 15 LLF C2 C2A SING N N 16 LLF C2 N1 DOUB Y N 17 LLF C2A H2A1 SING N N 18 LLF C2A H2A2 SING N N 19 LLF C2A H2A3 SING N N 20 LLF N1 C6 SING Y N 21 LLF C5 C6 DOUB Y N 22 LLF C5 C5M SING N N 23 LLF C6 H6 SING N N 24 LLF C5M O4P SING N N 25 LLF C5M H5M1 SING N N 26 LLF C5M H5M2 SING N N 27 LLF O4P P SING N N 28 LLF P OP1 SING N N 29 LLF P OP2 SING N N 30 LLF P OP3 DOUB N N 31 LLF OP1 HP1 SING N N 32 LLF OP2 HP2 SING N N 33 # # 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 LLF SMILES ACDLabs 10.04 "FC(F)C/N=C/c1c(cnc(c1O)C)COP(=O)(O)O" LLF SMILES_CANONICAL CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(C=NCC(F)F)c1O" LLF SMILES CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(C=NCC(F)F)c1O" LLF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NCC(F)F)O" LLF SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NCC(F)F)O" LLF InChI InChI 1.03 "InChI=1S/C10H13F2N2O5P/c1-6-10(15)8(3-13-4-9(11)12)7(2-14-6)5-19-20(16,17)18/h2-3,9,15H,4-5H2,1H3,(H2,16,17,18)/b13-3+" LLF InChIKey InChI 1.03 OXVHZSPVJUCFDH-QLKAYGNNSA-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 LLF "SYSTEMATIC NAME" ACDLabs 10.04 "(4-{(E)-[(2,2-difluoroethyl)imino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate" LLF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[4-(2,2-difluoroethyliminomethyl)-5-hydroxy-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LLF "Create component" 2006-04-05 RCSB LLF "Modify descriptor" 2011-06-04 RCSB LLF "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LLF _pdbx_chem_comp_synonyms.name "(E)-N-(2,2-DIFLUOROETHYL)PYRIDOXIMINE-5'-PHOSPHATE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##