data_2E6 # _chem_comp.id 2E6 _chem_comp.name "pyridin-2-ylmethyl trihydrogen diphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H9 N O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-26 _chem_comp.pdbx_modified_date 2014-06-06 _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 269.086 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2E6 _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 4MV0 _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 2E6 C1 C1 C 0 1 Y N N -28.879 0.860 -13.350 4.248 1.862 0.249 C1 2E6 1 2E6 C2 C2 C 0 1 Y N N -30.099 0.612 -13.971 5.465 1.223 0.075 C2 2E6 2 2E6 C3 C3 C 0 1 Y N N -30.313 -0.634 -14.549 5.483 -0.139 -0.164 C3 2E6 3 2E6 O14 O14 O 0 1 N N N -24.885 0.630 -15.934 -4.138 0.015 1.199 O14 2E6 4 2E6 P13 P13 P 0 1 N N N -26.045 0.554 -16.868 -3.330 0.596 -0.067 P13 2E6 5 2E6 O15 O15 O 0 1 N N N -25.574 0.938 -18.339 -3.721 -0.149 -1.285 O15 2E6 6 2E6 O16 O16 O 0 1 N N N -27.159 1.585 -16.402 -3.679 2.156 -0.257 O16 2E6 7 2E6 O12 O12 O 0 1 N N N -26.735 -0.884 -16.946 -1.749 0.425 0.181 O12 2E6 8 2E6 P9 P9 P 0 1 N N N -26.054 -2.188 -16.330 -0.721 -0.805 0.040 P9 2E6 9 2E6 O10 O10 O 0 1 N N N -26.921 -3.335 -16.692 -0.931 -1.824 1.268 O10 2E6 10 2E6 O11 O11 O 0 1 N N N -24.579 -2.439 -16.896 -0.970 -1.513 -1.236 O11 2E6 11 2E6 O8 O8 O 0 1 N N N -25.998 -2.075 -14.742 0.790 -0.248 0.058 O8 2E6 12 2E6 C7 C7 C 0 1 N N N -27.092 -2.469 -13.907 1.930 -1.083 -0.153 C7 2E6 13 2E6 C5 C5 C 0 1 Y N N -28.154 -1.368 -13.931 3.184 -0.250 -0.072 C5 2E6 14 2E6 C6 C6 C 0 1 Y N N -27.903 -0.138 -13.327 3.088 1.106 0.176 C6 2E6 15 2E6 N4 N4 N 0 1 Y N N -29.354 -1.588 -14.521 4.360 -0.827 -0.227 N4 2E6 16 2E6 H1 H1 H 0 1 N N N -28.688 1.818 -12.889 4.204 2.924 0.441 H1 2E6 17 2E6 H2 H2 H 0 1 N N N -30.865 1.373 -14.003 6.389 1.781 0.124 H2 2E6 18 2E6 H3 H3 H 0 1 N N N -31.258 -0.844 -15.027 6.427 -0.645 -0.301 H3 2E6 19 2E6 H4 H4 H 0 1 N N N -24.108 0.892 -16.414 -3.931 0.458 2.034 H4 2E6 20 2E6 H5 H5 H 0 1 N N N -27.315 2.217 -17.094 -4.617 2.333 -0.411 H5 2E6 21 2E6 H6 H6 H 0 1 N N N -26.415 -3.973 -17.182 -0.784 -1.428 2.138 H6 2E6 22 2E6 H7 H7 H 0 1 N N N -27.525 -3.408 -14.283 1.959 -1.859 0.612 H7 2E6 23 2E6 H8 H8 H 0 1 N N N -26.736 -2.616 -12.877 1.864 -1.546 -1.138 H8 2E6 24 2E6 H9 H9 H 0 1 N N N -26.955 0.043 -12.842 2.123 1.570 0.312 H9 2E6 25 # 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 2E6 O15 P13 DOUB N N 1 2E6 O12 P13 SING N N 2 2E6 O12 P9 SING N N 3 2E6 O11 P9 DOUB N N 4 2E6 P13 O16 SING N N 5 2E6 P13 O14 SING N N 6 2E6 O10 P9 SING N N 7 2E6 P9 O8 SING N N 8 2E6 O8 C7 SING N N 9 2E6 C3 N4 DOUB Y N 10 2E6 C3 C2 SING Y N 11 2E6 N4 C5 SING Y N 12 2E6 C2 C1 DOUB Y N 13 2E6 C5 C7 SING N N 14 2E6 C5 C6 DOUB Y N 15 2E6 C1 C6 SING Y N 16 2E6 C1 H1 SING N N 17 2E6 C2 H2 SING N N 18 2E6 C3 H3 SING N N 19 2E6 O14 H4 SING N N 20 2E6 O16 H5 SING N N 21 2E6 O10 H6 SING N N 22 2E6 C7 H7 SING N N 23 2E6 C7 H8 SING N N 24 2E6 C6 H9 SING N N 25 # 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 2E6 SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(OCc1ncccc1)O" 2E6 InChI InChI 1.03 "InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-3-1-2-4-7-6/h1-4H,5H2,(H,11,12)(H2,8,9,10)" 2E6 InChIKey InChI 1.03 OARUJIDCMHXHER-UHFFFAOYSA-N 2E6 SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)O[P](O)(=O)OCc1ccccn1" 2E6 SMILES CACTVS 3.385 "O[P](O)(=O)O[P](O)(=O)OCc1ccccn1" 2E6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)COP(=O)(O)OP(=O)(O)O" 2E6 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)COP(=O)(O)OP(=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 2E6 "SYSTEMATIC NAME" ACDLabs 12.01 "pyridin-2-ylmethyl trihydrogen diphosphate" 2E6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "phosphono pyridin-2-ylmethyl hydrogen 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 2E6 "Create component" 2013-09-26 RCSB 2E6 "Initial release" 2014-06-11 RCSB #