data_6DF # _chem_comp.id 6DF _chem_comp.name "[6-methyl-5-oxidanyl-4-[(~{E})-[(1~{R})-1-phenylethyl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N2 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-18 _chem_comp.pdbx_modified_date 2016-07-22 _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 350.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6DF _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 Y _chem_comp.pdbx_model_coordinates_db_code 5G09 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 6DF N1 N1 N 0 1 Y N N 27.255 33.734 21.434 ? ? ? N1 6DF 1 6DF C2 C1 C 0 1 Y N N 27.881 32.759 20.750 ? ? ? C2 6DF 2 6DF N2 N2 N 0 1 N N N 26.264 32.028 16.851 ? ? ? N2 6DF 3 6DF C3 C2 C 0 1 Y N N 27.317 32.296 19.572 ? ? ? C3 6DF 4 6DF C4 C3 C 0 1 Y N N 26.093 32.812 19.118 ? ? ? C4 6DF 5 6DF C5 C4 C 0 1 Y N N 25.477 33.821 19.861 ? ? ? C5 6DF 6 6DF C6 C5 C 0 1 Y N N 26.084 34.259 21.024 ? ? ? C6 6DF 7 6DF C7 C6 C 0 1 N N R 25.953 31.725 15.434 ? ? ? C7 6DF 8 6DF C8 C7 C 0 1 N N N 24.516 31.360 15.129 ? ? ? C8 6DF 9 6DF C9 C8 C 0 1 Y N N 26.954 30.859 14.752 ? ? ? C9 6DF 10 6DF C10 C9 C 0 1 Y N N 27.554 29.781 15.420 ? ? ? C10 6DF 11 6DF C11 C10 C 0 1 Y N N 28.490 28.982 14.756 ? ? ? C11 6DF 12 6DF C12 C11 C 0 1 Y N N 28.815 29.268 13.420 ? ? ? C12 6DF 13 6DF C13 C12 C 0 1 Y N N 28.216 30.361 12.756 ? ? ? C13 6DF 14 6DF O2P O1 O 0 1 N N N 21.956 33.307 17.385 ? ? ? O2P 6DF 15 6DF P P1 P 0 1 N N N 21.674 33.670 18.855 ? ? ? P 6DF 16 6DF O3P O2 O 0 1 N N N 21.234 35.136 18.896 ? ? ? O3P 6DF 17 6DF O1P O3 O 0 1 N N N 20.688 32.730 19.466 ? ? ? O1P 6DF 18 6DF O4P O4 O 0 1 N N N 23.060 33.563 19.653 ? ? ? O4P 6DF 19 6DF "C5'" C13 C 0 1 N N N 24.154 34.482 19.447 ? ? ? "C5'" 6DF 20 6DF "C2'" C14 C 0 1 N N N 29.186 32.196 21.285 ? ? ? "C2'" 6DF 21 6DF O3 O5 O 0 1 N N N 27.954 31.327 18.850 ? ? ? O3 6DF 22 6DF "C4'" C15 C 0 1 N N N 25.489 32.382 17.812 ? ? ? "C4'" 6DF 23 6DF C14 C16 C 0 1 Y N N 27.288 31.153 13.426 ? ? ? C14 6DF 24 6DF H1 H1 H 0 1 N N N 25.613 35.033 21.612 ? ? ? H1 6DF 25 6DF H2 H2 H 0 1 N N N 26.075 32.697 14.933 ? ? ? H2 6DF 26 6DF H3 H3 H 0 1 N N N 23.842 32.042 15.667 ? ? ? H3 6DF 27 6DF H4 H4 H 0 1 N N N 24.338 31.446 14.047 ? ? ? H4 6DF 28 6DF H5 H5 H 0 1 N N N 24.324 30.326 15.451 ? ? ? H5 6DF 29 6DF H6 H6 H 0 1 N N N 27.293 29.568 16.446 ? ? ? H6 6DF 30 6DF H7 H7 H 0 1 N N N 28.958 28.153 15.266 ? ? ? H7 6DF 31 6DF H8 H8 H 0 1 N N N 29.528 28.648 12.897 ? ? ? H8 6DF 32 6DF H9 H9 H 0 1 N N N 28.477 30.582 11.732 ? ? ? H9 6DF 33 6DF H10 H10 H 0 1 N N N 21.233 35.492 18.015 ? ? ? H10 6DF 34 6DF H11 H11 H 0 1 N N N 20.424 32.084 18.821 ? ? ? H11 6DF 35 6DF H12 H12 H 0 1 N N N 24.202 34.759 18.384 ? ? ? H12 6DF 36 6DF H13 H13 H 0 1 N N N 23.991 35.385 20.054 ? ? ? H13 6DF 37 6DF H14 H14 H 0 1 N N N 29.448 32.706 22.224 ? ? ? H14 6DF 38 6DF H15 H15 H 0 1 N N N 29.071 31.118 21.473 ? ? ? H15 6DF 39 6DF H16 H16 H 0 1 N N N 29.985 32.356 20.546 ? ? ? H16 6DF 40 6DF H17 H17 H 0 1 N N N 28.763 31.086 19.287 ? ? ? H17 6DF 41 6DF H18 H18 H 0 1 N N N 24.417 32.371 17.683 ? ? ? H18 6DF 42 6DF H19 H19 H 0 1 N N N 26.828 31.991 12.924 ? ? ? H19 6DF 43 # # 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 6DF C13 C12 DOUB Y N 1 6DF C13 C14 SING Y N 2 6DF C12 C11 SING Y N 3 6DF C14 C9 DOUB Y N 4 6DF C9 C10 SING Y N 5 6DF C9 C7 SING N N 6 6DF C11 C10 DOUB Y N 7 6DF C8 C7 SING N N 8 6DF C7 N2 SING N N 9 6DF N2 "C4'" DOUB N N 10 6DF O2P P DOUB N N 11 6DF "C4'" C4 SING N N 12 6DF O3 C3 SING N N 13 6DF P O3P SING N N 14 6DF P O1P SING N N 15 6DF P O4P SING N N 16 6DF C4 C3 DOUB Y N 17 6DF C4 C5 SING Y N 18 6DF "C5'" O4P SING N N 19 6DF "C5'" C5 SING N N 20 6DF C3 C2 SING Y N 21 6DF C5 C6 DOUB Y N 22 6DF C2 "C2'" SING N N 23 6DF C2 N1 DOUB Y N 24 6DF C6 N1 SING Y N 25 6DF C6 H1 SING N N 26 6DF C7 H2 SING N N 27 6DF C8 H3 SING N N 28 6DF C8 H4 SING N N 29 6DF C8 H5 SING N N 30 6DF C10 H6 SING N N 31 6DF C11 H7 SING N N 32 6DF C12 H8 SING N N 33 6DF C13 H9 SING N N 34 6DF O3P H10 SING N N 35 6DF O1P H11 SING N N 36 6DF "C5'" H12 SING N N 37 6DF "C5'" H13 SING N N 38 6DF "C2'" H14 SING N N 39 6DF "C2'" H15 SING N N 40 6DF "C2'" H16 SING N N 41 6DF O3 H17 SING N N 42 6DF "C4'" H18 SING N N 43 6DF C14 H19 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 6DF InChI InChI 1.03 "InChI=1S/C16H19N2O5P/c1-11(13-6-4-3-5-7-13)18-9-15-14(10-23-24(20,21)22)8-17-12(2)16(15)19/h3-9,11,19H,10H2,1-2H3,(H2,20,21,22)/b18-9+/t11-/m1/s1" 6DF InChIKey InChI 1.03 ZBWJIKYNMPWLJE-PBFYJAPKSA-N 6DF SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)c2ccccc2" 6DF SMILES CACTVS 3.385 "C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)c2ccccc2" 6DF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](C)c2ccccc2)O" 6DF SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)c2ccccc2)O" # _pdbx_chem_comp_identifier.comp_id 6DF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "[6-methyl-5-oxidanyl-4-[(~{E})-[(1~{R})-1-phenylethyl]iminomethyl]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 6DF "Create component" 2016-03-18 EBI 6DF "Initial release" 2016-07-27 RCSB ##