data_1AE # _chem_comp.id 1AE _chem_comp.name "(1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2,3-DIKETOHEXANE 1-PHOSPHATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-12 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 210.122 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1AE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 1AE C1 C1 C 0 1 N N N -8.902 -24.606 -33.832 0.793 0.225 -0.719 C1 1AE 1 1AE C2 C2 C 0 1 N N N -9.566 -25.895 -33.330 1.047 1.723 -0.773 C2 1AE 2 1AE C3 C3 C 0 1 N N N -10.911 -25.590 -32.657 2.167 2.068 -1.754 C3 1AE 3 1AE C4 C4 C 0 1 N N N -11.588 -26.856 -32.093 2.457 3.561 -1.797 C4 1AE 4 1AE O4 O4 O 0 1 N N N -10.914 -27.795 -31.655 1.843 4.364 -1.093 O4 1AE 5 1AE C5 C5 C 0 1 N N N -13.127 -26.998 -32.055 3.517 4.074 -2.721 C5 1AE 6 1AE O5 O5 O 0 1 N N N -13.695 -28.089 -31.483 3.724 5.440 -2.706 O5 1AE 7 1AE C6 C6 C 0 1 N N N -14.060 -25.944 -32.645 4.224 3.259 -3.513 C6 1AE 8 1AE O7 O7 O 0 1 N N N -15.428 -25.935 -32.550 5.199 3.709 -4.365 O7 1AE 9 1AE P P P 0 1 N N N -16.327 -24.812 -33.301 6.045 2.727 -5.316 P 1AE 10 1AE O8 O8 O 0 1 N N N -17.679 -24.773 -32.697 4.962 2.171 -6.382 O8 1AE 11 1AE O9 O9 O 0 1 N N N -16.382 -25.207 -34.861 6.849 1.664 -4.626 O9 1AE 12 1AE O10 O10 O 0 1 N N N -15.605 -23.385 -33.178 6.923 3.757 -6.203 O10 1AE 13 1AE H11 1H1 H 0 1 N N N -8.743 -23.921 -32.986 -0.015 0.003 -0.015 H11 1AE 14 1AE H12 2H1 H 0 1 N N N -7.934 -24.849 -34.294 0.503 -0.160 -1.702 H12 1AE 15 1AE H13 3H1 H 0 1 N N N -9.553 -24.124 -34.576 1.688 -0.312 -0.391 H13 1AE 16 1AE H21 1H2 H 0 1 N N N -9.737 -26.566 -34.184 0.123 2.235 -1.066 H21 1AE 17 1AE H22 2H2 H 0 1 N N N -8.902 -26.370 -32.593 1.304 2.082 0.230 H22 1AE 18 1AE H31 1H3 H 0 1 N N N -10.735 -24.889 -31.827 3.082 1.546 -1.453 H31 1AE 19 1AE H32 2H3 H 0 1 N N N -11.579 -25.162 -33.419 1.878 1.741 -2.760 H32 1AE 20 1AE HO5 HO5 H 0 1 N N N -13.828 -28.760 -32.142 2.878 5.896 -2.657 HO5 1AE 21 1AE H62 2H6 H 0 1 N N N -13.601 -25.131 -33.187 4.113 2.186 -3.575 H62 1AE 22 1AE HO10 HO10 H 0 0 N N N -15.462 -23.180 -32.261 7.729 4.154 -5.809 HO10 1AE 23 1AE HO8 HO8 H 0 1 N N N -17.603 -24.765 -31.750 4.360 1.446 -6.112 HO8 1AE 24 # # 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 1AE C1 C2 SING N N 1 1AE C1 H11 SING N N 2 1AE C1 H12 SING N N 3 1AE C1 H13 SING N N 4 1AE C2 C3 SING N N 5 1AE C2 H21 SING N N 6 1AE C2 H22 SING N N 7 1AE C3 C4 SING N N 8 1AE C3 H31 SING N N 9 1AE C3 H32 SING N N 10 1AE C4 C5 SING N N 11 1AE C4 O4 DOUB N N 12 1AE C5 C6 DOUB N Z 13 1AE C5 O5 SING N N 14 1AE O5 HO5 SING N N 15 1AE C6 O7 SING N N 16 1AE C6 H62 SING N N 17 1AE O7 P SING N N 18 1AE P O9 DOUB N N 19 1AE P O8 SING N N 20 1AE P O10 SING N N 21 1AE O8 HO8 SING N N 22 1AE O10 HO10 SING N N 23 # # 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 1AE SMILES ACDLabs 10.04 "O=P(O\C=C(/O)C(=O)CCC)(O)O" 1AE SMILES_CANONICAL CACTVS 3.341 "CCCC(=O)\C(O)=C\O[P](O)(O)=O" 1AE SMILES CACTVS 3.341 "CCCC(=O)C(O)=CO[P](O)(O)=O" 1AE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC(=O)/C(=C/OP(=O)(O)O)/O" 1AE SMILES "OpenEye OEToolkits" 1.5.0 "CCCC(=O)C(=COP(=O)(O)O)O" 1AE InChI InChI 1.03 "InChI=1S/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-" 1AE InChIKey InChI 1.03 HEBDCWKDNSCZMW-XQRVVYSFSA-N # # 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 1AE "SYSTEMATIC NAME" ACDLabs 10.04 "(1Z)-2-hydroxy-3-oxohex-1-en-1-yl dihydrogen phosphate" 1AE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(Z)-2-hydroxy-3-oxo-hex-1-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 1AE "Create component" 2007-01-12 RCSB 1AE "Modify descriptor" 2011-06-04 RCSB 1AE "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1AE _pdbx_chem_comp_synonyms.name "2,3-DIKETOHEXANE 1-PHOSPHATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##