data_2JA # _chem_comp.id 2JA _chem_comp.name "[(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phosphinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-28 _chem_comp.pdbx_modified_date 2014-04-18 _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 260.119 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2JA _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 4N7U _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 2JA OAE OAE O 0 1 N N N 21.893 1.923 145.213 3.882 -0.789 -1.321 OAE 2JA 1 2JA PAN PAN P 0 1 N N N 21.025 0.572 145.012 3.454 0.334 -0.250 PAN 2JA 2 2JA OAF OAF O 0 1 N N N 21.217 0.188 143.453 3.895 -0.080 1.101 OAF 2JA 3 2JA OAB OAB O 0 1 N N N 19.599 0.782 145.362 4.147 1.735 -0.635 OAB 2JA 4 2JA OAL OAL O 0 1 N N N 21.775 -0.601 145.819 1.853 0.505 -0.263 OAL 2JA 5 2JA PAO PAO P 0 1 N N N 21.476 -0.974 147.372 0.634 -0.320 0.390 PAO 2JA 6 2JA OAG OAG O 0 1 N N N 22.011 -2.483 147.607 0.781 -0.334 1.863 OAG 2JA 7 2JA OAC OAC O 0 1 N N N 20.052 -0.836 147.775 0.651 -1.831 -0.165 OAC 2JA 8 2JA CAK CAK C 0 1 N N N 22.483 0.012 148.316 -0.945 0.474 -0.056 CAK 2JA 9 2JA CAI CAI C 0 1 N N N 23.894 -0.549 148.285 -2.093 -0.235 0.664 CAI 2JA 10 2JA CAH CAH C 0 1 N N N 24.631 0.337 149.260 -3.399 0.421 0.296 CAH 2JA 11 2JA CAM CAM C 0 1 N N N 24.748 -0.391 150.593 -4.351 -0.283 -0.265 CAM 2JA 12 2JA CAA CAA C 0 1 N N N 24.245 -1.827 150.710 -4.094 -1.714 -0.663 CAA 2JA 13 2JA CAJ CAJ C 0 1 N N N 25.438 0.250 151.772 -5.702 0.337 -0.512 CAJ 2JA 14 2JA OAD OAD O 0 1 N N N 24.726 1.453 152.045 -5.696 1.690 -0.052 OAD 2JA 15 2JA H1 H1 H 0 1 N N N 22.299 2.164 144.389 3.625 -0.583 -2.230 H1 2JA 16 2JA H2 H2 H 0 1 N N N 19.060 0.649 144.591 5.113 1.706 -0.646 H2 2JA 17 2JA H3 H3 H 0 1 N N N 19.731 -1.671 148.095 0.559 -1.898 -1.125 H3 2JA 18 2JA H4 H4 H 0 1 N N N 22.484 1.034 147.910 -0.922 1.522 0.241 H4 2JA 19 2JA H5 H5 H 0 1 N N N 22.116 0.029 149.353 -1.095 0.405 -1.134 H5 2JA 20 2JA H6 H6 H 0 1 N N N 23.910 -1.599 148.614 -2.117 -1.283 0.367 H6 2JA 21 2JA H7 H7 H 0 1 N N N 24.327 -0.474 147.277 -1.944 -0.166 1.742 H7 2JA 22 2JA H8 H8 H 0 1 N N N 25.013 1.325 149.047 -3.550 1.472 0.494 H8 2JA 23 2JA H11 H11 H 0 1 N N N 24.408 -2.191 151.735 -4.257 -2.365 0.196 H11 2JA 24 2JA H12 H12 H 0 1 N N N 23.171 -1.859 150.476 -4.775 -1.995 -1.466 H12 2JA 25 2JA H13 H13 H 0 1 N N N 24.793 -2.466 150.002 -3.065 -1.817 -1.007 H13 2JA 26 2JA H14 H14 H 0 1 N N N 25.403 -0.420 152.644 -5.921 0.317 -1.580 H14 2JA 27 2JA H15 H15 H 0 1 N N N 26.486 0.475 151.524 -6.464 -0.227 0.026 H15 2JA 28 2JA H16 H16 H 0 1 N N N 25.125 1.897 152.785 -6.536 2.152 -0.179 H16 2JA 29 # 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 2JA OAF PAN DOUB N N 1 2JA PAN OAE SING N N 2 2JA PAN OAB SING N N 3 2JA PAN OAL SING N N 4 2JA OAL PAO SING N N 5 2JA PAO OAG DOUB N N 6 2JA PAO OAC SING N N 7 2JA PAO CAK SING N N 8 2JA CAI CAK SING N N 9 2JA CAI CAH SING N N 10 2JA CAH CAM DOUB N E 11 2JA CAM CAA SING N N 12 2JA CAM CAJ SING N N 13 2JA CAJ OAD SING N N 14 2JA OAE H1 SING N N 15 2JA OAB H2 SING N N 16 2JA OAC H3 SING N N 17 2JA CAK H4 SING N N 18 2JA CAK H5 SING N N 19 2JA CAI H6 SING N N 20 2JA CAI H7 SING N N 21 2JA CAH H8 SING N N 22 2JA CAA H11 SING N N 23 2JA CAA H12 SING N N 24 2JA CAA H13 SING N N 25 2JA CAJ H14 SING N N 26 2JA CAJ H15 SING N N 27 2JA OAD H16 SING N N 28 # 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 2JA InChI InChI 1.03 "InChI=1S/C6H14O7P2/c1-6(5-7)3-2-4-14(8,9)13-15(10,11)12/h3,7H,2,4-5H2,1H3,(H,8,9)(H2,10,11,12)/b6-3+" 2JA InChIKey InChI 1.03 YYYUHBYKZCBOPY-ZZXKWVIFSA-N 2JA SMILES_CANONICAL CACTVS 3.385 "C\C(CO)=C/CC[P](O)(=O)O[P](O)(O)=O" 2JA SMILES CACTVS 3.385 "CC(CO)=CCC[P](O)(=O)O[P](O)(O)=O" 2JA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C/C(=C\CCP(=O)(O)OP(=O)(O)O)/CO" 2JA SMILES "OpenEye OEToolkits" 1.7.6 "CC(=CCCP(=O)(O)OP(=O)(O)O)CO" # 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 2JA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phosphinic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2JA "Create component" 2013-10-28 RCSB 2JA "Initial release" 2014-04-23 RCSB #