data_2E4 # _chem_comp.id 2E4 _chem_comp.name "pyridin-3-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 2014-06-13 _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 269.086 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2E4 _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 4MUX _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 2E4 C1 C1 C 0 1 Y N N -4.532 -0.264 14.162 4.840 1.339 0.767 C1 2E4 1 2E4 C2 C2 C 0 1 Y N N -5.080 0.913 13.660 5.458 1.063 -0.437 C2 2E4 2 2E4 O14 O14 O 0 1 N N N -7.804 1.648 16.499 -3.649 2.139 -0.649 O14 2E4 3 2E4 P13 P13 P 0 1 N N N -8.886 0.743 16.940 -3.316 0.648 -0.140 P13 2E4 4 2E4 O15 O15 O 0 1 N N N -10.161 0.905 16.037 -3.637 0.535 1.300 O15 2E4 5 2E4 O16 O16 O 0 1 N N N -9.232 1.076 18.444 -4.199 -0.412 -0.971 O16 2E4 6 2E4 O12 O12 O 0 1 N N N -8.115 -0.632 16.843 -1.753 0.340 -0.368 O12 2E4 7 2E4 P9 P9 P 0 1 N N N -8.737 -2.032 16.521 -0.744 -0.790 0.178 P9 2E4 8 2E4 O10 O10 O 0 1 N N N -7.802 -3.046 17.027 -1.027 -1.056 1.606 O10 2E4 9 2E4 O11 O11 O 0 1 N N N -10.188 -2.115 17.113 -0.946 -2.144 -0.670 O11 2E4 10 2E4 O8 O8 O 0 1 N N N -8.787 -2.145 14.931 0.774 -0.278 0.018 O8 2E4 11 2E4 C7 C7 C 0 1 N N N -7.623 -2.534 14.203 1.898 -1.011 0.508 C7 2E4 12 2E4 C5 C5 C 0 1 Y N N -6.697 -1.330 14.037 3.165 -0.256 0.195 C5 2E4 13 2E4 C6 C6 C 0 1 Y N N -5.339 -1.388 14.354 3.672 0.668 1.097 C6 2E4 14 2E4 C4 C4 C 0 1 Y N N -7.194 -0.125 13.544 3.841 -0.482 -0.989 C4 2E4 15 2E4 N3 N3 N 0 1 Y N N -6.390 0.952 13.353 4.950 0.174 -1.268 N3 2E4 16 2E4 H1 H1 H 0 1 N N N -3.480 -0.308 14.404 5.263 2.064 1.446 H1 2E4 17 2E4 H2 H2 H 0 1 N N N -4.460 1.786 13.518 6.368 1.581 -0.701 H2 2E4 18 2E4 H3 H3 H 0 1 N N N -8.098 2.152 15.750 -4.576 2.393 -0.542 H3 2E4 19 2E4 H4 H4 H 0 1 N N N -10.150 1.312 18.514 -4.040 -0.394 -1.925 H4 2E4 20 2E4 H5 H5 H 0 1 N N N -10.238 -2.836 17.730 -0.776 -2.044 -1.617 H5 2E4 21 2E4 H6 H6 H 0 1 N N N -7.919 -2.908 13.212 1.808 -1.138 1.586 H6 2E4 22 2E4 H7 H7 H 0 1 N N N -7.096 -3.328 14.752 1.931 -1.989 0.028 H7 2E4 23 2E4 H8 H8 H 0 1 N N N -4.913 -2.300 14.747 3.169 0.859 2.033 H8 2E4 24 2E4 H9 H9 H 0 1 N N N -8.245 -0.046 13.308 3.457 -1.206 -1.692 H9 2E4 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 2E4 N3 C4 DOUB Y N 1 2E4 N3 C2 SING Y N 2 2E4 C4 C5 SING Y N 3 2E4 C2 C1 DOUB Y N 4 2E4 C5 C7 SING N N 5 2E4 C5 C6 DOUB Y N 6 2E4 C1 C6 SING Y N 7 2E4 C7 O8 SING N N 8 2E4 O8 P9 SING N N 9 2E4 O15 P13 DOUB N N 10 2E4 O14 P13 SING N N 11 2E4 P9 O12 SING N N 12 2E4 P9 O10 DOUB N N 13 2E4 P9 O11 SING N N 14 2E4 O12 P13 SING N N 15 2E4 P13 O16 SING N N 16 2E4 C1 H1 SING N N 17 2E4 C2 H2 SING N N 18 2E4 O14 H3 SING N N 19 2E4 O16 H4 SING N N 20 2E4 O11 H5 SING N N 21 2E4 C7 H6 SING N N 22 2E4 C7 H7 SING N N 23 2E4 C6 H8 SING N N 24 2E4 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 2E4 SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(OCc1cccnc1)O" 2E4 InChI InChI 1.03 "InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-2-1-3-7-4-6/h1-4H,5H2,(H,11,12)(H2,8,9,10)" 2E4 InChIKey InChI 1.03 ZGCXLEIPHNIRMO-UHFFFAOYSA-N 2E4 SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)O[P](O)(=O)OCc1cccnc1" 2E4 SMILES CACTVS 3.385 "O[P](O)(=O)O[P](O)(=O)OCc1cccnc1" 2E4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)COP(=O)(O)OP(=O)(O)O" 2E4 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)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 2E4 "SYSTEMATIC NAME" ACDLabs 12.01 "pyridin-3-ylmethyl trihydrogen diphosphate" 2E4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "phosphono pyridin-3-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 2E4 "Create component" 2013-09-26 RCSB 2E4 "Initial release" 2014-06-18 RCSB #