data_2E5 # _chem_comp.id 2E5 _chem_comp.name "pyridin-4-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 2E5 _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 4MUY _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 2E5 C1 C1 C 0 1 Y N N -4.750 0.001 13.992 4.992 0.244 1.274 C1 2E5 1 2E5 C3 C3 C 0 1 Y N N -6.697 0.903 13.023 4.862 1.286 -0.777 C3 2E5 2 2E5 O14 O14 O 0 1 N N N -10.299 0.917 15.970 -3.740 0.278 -1.240 O14 2E5 3 2E5 P13 P13 P 0 1 N N N -9.104 0.797 16.820 -3.329 0.639 0.135 P13 2E5 4 2E5 O15 O15 O 0 1 N N N -9.518 1.002 18.347 -3.649 2.194 0.400 O15 2E5 5 2E5 O16 O16 O 0 1 N N N -8.074 1.930 16.487 -4.142 -0.264 1.192 O16 2E5 6 2E5 O12 O12 O 0 1 N N N -8.320 -0.561 16.663 -1.750 0.378 0.310 O12 2E5 7 2E5 P9 P9 P 0 1 N N N -8.937 -2.003 16.447 -0.747 -0.780 -0.186 P9 2E5 8 2E5 O10 O10 O 0 1 N N N -8.024 -2.953 17.136 -0.971 -2.102 0.704 O10 2E5 9 2E5 O11 O11 O 0 1 N N N -10.436 -2.178 16.804 -1.015 -1.090 -1.608 O11 2E5 10 2E5 O8 O8 O 0 1 N N N -8.824 -2.290 14.881 0.774 -0.276 -0.024 O8 2E5 11 2E5 C7 C7 C 0 1 N N N -7.562 -2.570 14.298 1.898 -1.036 -0.475 C7 2E5 12 2E5 C5 C5 C 0 1 Y N N -6.789 -1.294 13.992 3.167 -0.283 -0.173 C5 2E5 13 2E5 C6 C6 C 0 1 Y N N -5.434 -1.168 14.319 3.830 -0.463 1.032 C6 2E5 14 2E5 C4 C4 C 0 1 Y N N -7.422 -0.246 13.328 3.696 0.614 -1.089 C4 2E5 15 2E5 N2 N2 N 0 1 Y N N -5.393 1.009 13.364 5.468 1.086 0.377 N2 2E5 16 2E5 H1 H1 H 0 1 N N N -3.704 0.101 14.241 5.514 0.110 2.210 H1 2E5 17 2E5 H2 H2 H 0 1 N N N -7.182 1.719 12.508 5.280 1.987 -1.485 H2 2E5 18 2E5 H3 H3 H 0 1 N N N -10.453 1.161 18.404 -4.584 2.425 0.312 H3 2E5 19 2E5 H4 H4 H 0 1 N N N -8.421 2.481 15.795 -3.923 -0.081 2.116 H4 2E5 20 2E5 H5 H5 H 0 1 N N N -8.530 -3.527 17.699 -0.813 -1.972 1.649 H5 2E5 21 2E5 H6 H6 H 0 1 N N N -7.717 -3.126 13.362 1.915 -1.998 0.037 H6 2E5 22 2E5 H7 H7 H 0 1 N N N -6.975 -3.184 14.997 1.819 -1.199 -1.550 H7 2E5 23 2E5 H8 H8 H 0 1 N N N -4.921 -1.974 14.823 3.443 -1.148 1.771 H8 2E5 24 2E5 H9 H9 H 0 1 N N N -8.463 -0.324 13.053 3.204 0.782 -2.035 H9 2E5 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 2E5 C3 C4 DOUB Y N 1 2E5 C3 N2 SING Y N 2 2E5 C4 C5 SING Y N 3 2E5 N2 C1 DOUB Y N 4 2E5 C1 C6 SING Y N 5 2E5 C5 C7 SING N N 6 2E5 C5 C6 DOUB Y N 7 2E5 C7 O8 SING N N 8 2E5 O8 P9 SING N N 9 2E5 O14 P13 DOUB N N 10 2E5 P9 O12 SING N N 11 2E5 P9 O11 DOUB N N 12 2E5 P9 O10 SING N N 13 2E5 O16 P13 SING N N 14 2E5 O12 P13 SING N N 15 2E5 P13 O15 SING N N 16 2E5 C1 H1 SING N N 17 2E5 C3 H2 SING N N 18 2E5 O15 H3 SING N N 19 2E5 O16 H4 SING N N 20 2E5 O10 H5 SING N N 21 2E5 C7 H6 SING N N 22 2E5 C7 H7 SING N N 23 2E5 C6 H8 SING N N 24 2E5 C4 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 2E5 SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(OCc1ccncc1)O" 2E5 InChI InChI 1.03 "InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-1-3-7-4-2-6/h1-4H,5H2,(H,11,12)(H2,8,9,10)" 2E5 InChIKey InChI 1.03 QYGGOAFNDFCCNJ-UHFFFAOYSA-N 2E5 SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)O[P](O)(=O)OCc1ccncc1" 2E5 SMILES CACTVS 3.385 "O[P](O)(=O)O[P](O)(=O)OCc1ccncc1" 2E5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cnccc1COP(=O)(O)OP(=O)(O)O" 2E5 SMILES "OpenEye OEToolkits" 1.7.6 "c1cnccc1COP(=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 2E5 "SYSTEMATIC NAME" ACDLabs 12.01 "pyridin-4-ylmethyl trihydrogen diphosphate" 2E5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "phosphono pyridin-4-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 2E5 "Create component" 2013-09-26 RCSB 2E5 "Initial release" 2014-06-11 RCSB #