data_A1C6T # _chem_comp.id A1C6T _chem_comp.name "(2R,3E)-2-hydroxy-5-oxopent-3-en-1-yl dihydrogen phosphate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H9 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2026-01-28 _chem_comp.pdbx_modified_date 2026-04-10 _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 196.095 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1C6T _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 10MN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1C6T C04 C1 C 0 1 N N N N N N 5.615 -34.100 2.719 -0.049 0.328 -0.219 C04 A1C6T 1 A1C6T C05 C2 C 0 1 N N R N N N 6.285 -34.532 1.405 1.129 -0.512 -0.718 C05 A1C6T 2 A1C6T C06 C3 C 0 1 N N N N N N 5.633 -33.797 0.237 2.387 0.317 -0.684 C06 A1C6T 3 A1C6T C07 C4 C 0 1 N N N N N N 4.233 -33.635 0.175 3.457 -0.122 -0.019 C07 A1C6T 4 A1C6T C08 C5 C 0 1 N N N N N N 3.586 -32.892 -1.009 4.679 0.683 0.014 C08 A1C6T 5 A1C6T O01 O1 O 0 1 N N N N N N 5.646 -35.957 6.025 -2.735 0.385 1.662 O01 A1C6T 6 A1C6T O03 O2 O 0 1 N N N N N N 6.111 -34.956 3.719 -1.259 -0.418 -0.360 O03 A1C6T 7 A1C6T O09 O3 O 0 1 N N N N N N 4.250 -32.149 -1.708 5.652 0.284 0.618 O09 A1C6T 8 A1C6T O10 O4 O 0 1 N N N N N N 7.659 -34.248 1.487 1.289 -1.656 0.123 O10 A1C6T 9 A1C6T O11 O5 O 0 1 N N N N N N 3.753 -34.937 4.750 -3.845 -0.892 -0.350 O11 A1C6T 10 A1C6T O12 O6 O 0 1 N N N N N N 4.690 -37.131 4.092 -2.939 1.448 -0.618 O12 A1C6T 11 A1C6T P02 P1 P 0 1 N N N N N N 5.019 -35.767 4.666 -2.700 0.159 0.069 P02 A1C6T 12 A1C6T H1 H1 H 0 1 N N N N N N 5.871 -33.056 2.951 0.103 0.578 0.831 H1 A1C6T 13 A1C6T H2 H2 H 0 1 N N N N N N 4.522 -34.201 2.640 -0.116 1.244 -0.805 H2 A1C6T 14 A1C6T H3 H3 H 0 1 N N N N N N 6.127 -35.612 1.272 0.935 -0.837 -1.740 H3 A1C6T 15 A1C6T H4 H4 H 0 1 N N N N N N 6.251 -33.396 -0.552 2.422 1.266 -1.198 H4 A1C6T 16 A1C6T H5 H5 H 0 1 N N N N N N 3.611 -34.034 0.962 3.422 -1.071 0.495 H5 A1C6T 17 A1C6T H6 H6 H 0 1 N N N N N N 2.536 -33.031 -1.220 4.714 1.632 -0.500 H6 A1C6T 18 A1C6T H7 H7 H 0 1 N N N N N N 5.698 -36.885 6.224 -2.586 -0.419 2.177 H7 A1C6T 19 A1C6T H8 H8 H 0 1 N N N N N N 8.037 -34.718 2.221 1.465 -1.441 1.050 H8 A1C6T 20 A1C6T H9 H9 H 0 1 N N N N N N 3.019 -35.445 4.426 -4.741 -0.609 -0.121 H9 A1C6T 21 # 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 A1C6T O09 C08 DOUB N N 1 A1C6T C08 C07 SING N N 2 A1C6T C07 C06 DOUB N E 3 A1C6T C06 C05 SING N N 4 A1C6T C05 O10 SING N N 5 A1C6T C05 C04 SING N N 6 A1C6T C04 O03 SING N N 7 A1C6T O03 P02 SING N N 8 A1C6T O12 P02 DOUB N N 9 A1C6T P02 O11 SING N N 10 A1C6T P02 O01 SING N N 11 A1C6T C04 H1 SING N N 12 A1C6T C04 H2 SING N N 13 A1C6T C05 H3 SING N N 14 A1C6T C06 H4 SING N N 15 A1C6T C07 H5 SING N N 16 A1C6T C08 H6 SING N N 17 A1C6T O01 H7 SING N N 18 A1C6T O10 H8 SING N N 19 A1C6T O11 H9 SING N N 20 # 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 A1C6T SMILES ACDLabs 14.52 "O=P(O)(O)OCC(O)/C=C/C=O" A1C6T InChI InChI 1.06 "InChI=1S/C5H9O6P/c6-3-1-2-5(7)4-11-12(8,9)10/h1-3,5,7H,4H2,(H2,8,9,10)/b2-1+/t5-/m1/s1" A1C6T InChIKey InChI 1.06 XGGCBXHNTNZKEL-INIHDHCDSA-N A1C6T SMILES_CANONICAL CACTVS 3.385 "O[C@@H](CO[P](O)(O)=O)/C=C/C=O" A1C6T SMILES CACTVS 3.385 "O[CH](CO[P](O)(O)=O)C=CC=O" A1C6T SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C([C@@H](/C=C/C=O)O)OP(=O)(O)O" A1C6T SMILES "OpenEye OEToolkits" 3.1.0.0 "C(C(C=CC=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 A1C6T "SYSTEMATIC NAME" ACDLabs 14.52 "(2R,3E)-2-hydroxy-5-oxopent-3-en-1-yl dihydrogen phosphate" A1C6T "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(~{E},2~{R})-2-oxidanyl-5-oxidanylidene-pent-3-enyl] 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 A1C6T "Create component" 2026-01-28 RCSB A1C6T "Initial release" 2026-04-15 RCSB #