data_EM2 # _chem_comp.id EM2 _chem_comp.name "(6-ethynyl-4-methanoyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-29 _chem_comp.pdbx_modified_date 2018-05-25 _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 257.137 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EM2 _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 6G59 _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 EM2 N1 N1 N 0 1 Y N N 4.861 0.528 29.197 -2.005 -1.702 -0.007 N1 EM2 1 EM2 C2 C1 C 0 1 Y N N 4.441 0.078 30.411 -3.052 -0.888 -0.014 C2 EM2 2 EM2 C2A C2 C 0 1 N N N 3.409 -0.676 30.525 -4.376 -1.434 -0.025 C2A EM2 3 EM2 C3 C3 C 0 1 Y N N 5.183 0.457 31.631 -2.874 0.503 -0.010 C3 EM2 4 EM2 O3 O1 O 0 1 N N N 4.770 0.021 32.848 -3.942 1.337 -0.017 O3 EM2 5 EM2 C4 C4 C 0 1 Y N N 6.375 1.324 31.487 -1.566 1.015 0.001 C4 EM2 6 EM2 C4A C5 C 0 1 N N N 7.162 1.711 32.719 -1.321 2.466 0.005 C4A EM2 7 EM2 C5 C6 C 0 1 Y N N 6.734 1.748 30.099 -0.499 0.104 0.007 C5 EM2 8 EM2 C6 C7 C 0 1 Y N N 5.940 1.318 29.026 -0.768 -1.250 0.004 C6 EM2 9 EM2 C5A C8 C 0 1 N N N 7.936 2.619 29.814 0.925 0.598 0.019 C5A EM2 10 EM2 O4P O2 O 0 1 N N N 9.133 1.847 29.932 1.816 -0.519 0.024 O4P EM2 11 EM2 P P1 P 0 1 N N N 10.559 2.552 29.702 3.419 -0.361 0.036 P EM2 12 EM2 O1P O3 O 0 1 N N N 10.538 3.277 28.375 3.823 0.482 1.183 O1P EM2 13 EM2 O2P O4 O 0 1 N N N 10.814 3.555 30.809 4.099 -1.814 0.171 O2P EM2 14 EM2 O3P O5 O 0 1 N N N 11.645 1.510 29.715 3.900 0.331 -1.336 O3P EM2 15 EM2 C1 C9 C 0 1 N N N 2.389 -1.438 30.639 -5.461 -1.882 -0.034 C1 EM2 16 EM2 H1 H1 H 0 1 N N N 5.188 0.536 33.528 -4.259 1.577 0.865 H1 EM2 17 EM2 H2 H2 H 0 1 N N N 8.238 1.806 32.698 -2.154 3.154 0.000 H2 EM2 18 EM2 H5 H5 H 0 1 N N N 6.202 1.631 28.026 0.053 -1.952 0.009 H5 EM2 19 EM2 H6 H6 H 0 1 N N N 7.964 3.449 30.535 1.106 1.204 -0.869 H6 EM2 20 EM2 H7 H7 H 0 1 N N N 7.861 3.022 28.793 1.093 1.201 0.910 H7 EM2 21 EM2 H8 H8 H 0 1 N N N 10.906 4.423 30.435 5.066 -1.796 0.185 H8 EM2 22 EM2 H9 H9 H 0 1 N N N 12.102 1.517 28.882 3.668 -0.168 -2.131 H9 EM2 23 EM2 H10 H10 H 0 1 N N N 1.543 -2.070 30.734 -6.431 -2.283 -0.042 H10 EM2 24 EM2 O1 O6 O 0 1 N Y N 6.384 1.953 33.954 -0.185 2.890 0.014 O1 EM2 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 EM2 O1P P DOUB N N 1 EM2 C6 N1 DOUB Y N 2 EM2 C6 C5 SING Y N 3 EM2 N1 C2 SING Y N 4 EM2 P O3P SING N N 5 EM2 P O4P SING N N 6 EM2 P O2P SING N N 7 EM2 C5A O4P SING N N 8 EM2 C5A C5 SING N N 9 EM2 C5 C4 DOUB Y N 10 EM2 C2 C2A SING N N 11 EM2 C2 C3 DOUB Y N 12 EM2 C2A C1 TRIP N N 13 EM2 C4 C3 SING Y N 14 EM2 C4 C4A SING N N 15 EM2 C3 O3 SING N N 16 EM2 O3 H1 SING N N 17 EM2 C4A H2 SING N N 18 EM2 C6 H5 SING N N 19 EM2 C5A H6 SING N N 20 EM2 C5A H7 SING N N 21 EM2 O2P H8 SING N N 22 EM2 O3P H9 SING N N 23 EM2 C1 H10 SING N N 24 EM2 C4A O1 DOUB 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 EM2 InChI InChI 1.03 "InChI=1S/C9H8NO6P/c1-2-8-9(12)7(4-11)6(3-10-8)5-16-17(13,14)15/h1,3-4,12H,5H2,(H2,13,14,15)" EM2 InChIKey InChI 1.03 OAIRLJMOEFCXML-UHFFFAOYSA-N EM2 SMILES_CANONICAL CACTVS 3.385 "Oc1c(C=O)c(CO[P](O)(O)=O)cnc1C#C" EM2 SMILES CACTVS 3.385 "Oc1c(C=O)c(CO[P](O)(O)=O)cnc1C#C" EM2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O" EM2 SMILES "OpenEye OEToolkits" 2.0.6 "C#Cc1c(c(c(cn1)COP(=O)(O)O)C=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 EM2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(6-ethynyl-4-methanoyl-5-oxidanyl-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 EM2 "Create component" 2018-03-29 RCSB EM2 "Initial release" 2018-05-30 RCSB #