data_DHJ # _chem_comp.id DHJ _chem_comp.name "4-(2-CARBOXYETHYL)(HYDROXY)PHOSPHORYL]-3-OXOBUTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-[(2-CARBOXYETHYL)HYDROXYPHOSPHINYL] 3-OXOBUTYRIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-10 _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 238.132 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DHJ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2HZY _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 DHJ O2 O2 O 0 1 N N N 44.864 38.006 56.880 1.018 -7.655 0.507 O2 DHJ 1 DHJ C3 C3 C 0 1 N N N 44.840 38.175 58.164 0.587 -7.775 -0.631 C3 DHJ 2 DHJ O4 O4 O 0 1 N N N 44.562 37.237 58.903 0.649 -8.939 -1.329 O4 DHJ 3 DHJ C1 C1 C 0 1 N N N 45.159 39.485 58.852 -0.073 -6.683 -1.438 C1 DHJ 4 DHJ C7 C7 C 0 1 N N N 45.509 40.569 58.148 -0.175 -5.378 -0.665 C7 DHJ 5 DHJ P1 P1 P 0 1 N N S 45.919 42.132 58.841 -0.930 -4.091 -1.620 P1 DHJ 6 DHJ O6 O6 O 0 1 N N N 45.481 43.162 57.825 -0.328 -3.868 -2.965 O6 DHJ 7 DHJ O7 O7 O 0 1 N N N 45.476 42.309 60.255 -2.491 -4.488 -1.634 O7 DHJ 8 DHJ C6 C6 C 0 1 N N N 47.741 42.115 58.850 -0.910 -2.620 -0.576 C6 DHJ 9 DHJ C5 C5 C 0 1 N N N 48.245 43.245 59.688 -1.518 -1.400 -1.222 C5 DHJ 10 DHJ O5 O5 O 0 1 N N N 48.343 44.415 59.301 -1.952 -1.428 -2.373 O5 DHJ 11 DHJ C4 C4 C 0 1 N N N 48.659 42.913 61.130 -1.544 -0.143 -0.379 C4 DHJ 12 DHJ C2 C2 C 0 1 N N N 47.913 43.760 62.164 -2.657 0.816 -0.703 C2 DHJ 13 DHJ O1 O1 O 0 1 N N N 47.881 45.008 62.005 -3.524 0.603 -1.540 O1 DHJ 14 DHJ O3 O3 O 0 1 N N N 47.365 43.166 63.136 -2.593 1.953 0.035 O3 DHJ 15 DHJ HO4 HO4 H 0 1 N N N 44.391 36.462 58.381 1.069 -9.686 -0.851 HO4 DHJ 16 DHJ H2 H2 H 0 1 N N N 45.239 39.450 57.755 0.511 -6.518 -2.350 H2 DHJ 17 DHJ H3 H3 H 0 1 N N N 45.475 40.665 59.243 -0.766 -5.518 0.247 H3 DHJ 18 DHJ HO7 HO7 H 0 1 N N N 46.236 42.347 60.823 -3.144 -3.893 -1.208 HO7 DHJ 19 DHJ H61 1H6 H 0 1 N N N 48.097 41.162 59.268 0.129 -2.395 -0.318 H61 DHJ 20 DHJ H62 2H6 H 0 1 N N N 48.114 42.226 57.821 -1.465 -2.842 0.340 H62 DHJ 21 DHJ H41 1H4 H 0 1 N N N 48.436 41.853 61.321 -1.620 -0.414 0.679 H41 DHJ 22 DHJ H42 2H4 H 0 1 N N N 49.733 43.130 61.230 -0.593 0.380 -0.523 H42 DHJ 23 DHJ HO3 HO3 H 0 1 N N N 46.943 43.803 63.700 -3.301 2.606 -0.150 HO3 DHJ 24 DHJ H1 H1 H 0 1 N N N 45.103 39.546 59.929 -1.077 -7.014 -1.723 H1 DHJ 25 DHJ H7 H7 H 0 1 N N N 45.542 40.476 57.073 0.819 -5.036 -0.358 H7 DHJ 26 # # 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 DHJ O2 C3 DOUB N N 1 DHJ C3 C1 SING N N 2 DHJ C3 O4 SING N N 3 DHJ O4 HO4 SING N N 4 DHJ C1 C7 SING N N 5 DHJ C1 H2 SING N N 6 DHJ C1 H1 SING N N 7 DHJ C7 P1 SING N N 8 DHJ C7 H3 SING N N 9 DHJ C7 H7 SING N N 10 DHJ P1 O6 DOUB N N 11 DHJ P1 C6 SING N N 12 DHJ P1 O7 SING N N 13 DHJ O7 HO7 SING N N 14 DHJ C6 C5 SING N N 15 DHJ C6 H61 SING N N 16 DHJ C6 H62 SING N N 17 DHJ C5 O5 DOUB N N 18 DHJ C5 C4 SING N N 19 DHJ C4 C2 SING N N 20 DHJ C4 H41 SING N N 21 DHJ C4 H42 SING N N 22 DHJ C2 O1 DOUB N N 23 DHJ C2 O3 SING N N 24 DHJ O3 HO3 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 DHJ SMILES ACDLabs 10.04 "O=C(O)CCP(=O)(O)CC(=O)CC(=O)O" DHJ SMILES_CANONICAL CACTVS 3.341 "OC(=O)CC[P@](O)(=O)CC(=O)CC(O)=O" DHJ SMILES CACTVS 3.341 "OC(=O)CC[P](O)(=O)CC(=O)CC(O)=O" DHJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C[P@](=O)(CC(=O)CC(=O)O)O)C(=O)O" DHJ SMILES "OpenEye OEToolkits" 1.5.0 "C(CP(=O)(CC(=O)CC(=O)O)O)C(=O)O" DHJ InChI InChI 1.03 "InChI=1S/C7H11O7P/c8-5(3-7(11)12)4-15(13,14)2-1-6(9)10/h1-4H2,(H,9,10)(H,11,12)(H,13,14)" DHJ InChIKey InChI 1.03 YKFFQOHPUCXFLE-UHFFFAOYSA-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 DHJ "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(R)-(2-carboxyethyl)(hydroxy)phosphoryl]-3-oxobutanoic acid" DHJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(2-carboxyethyl-hydroxy-phosphoryl)-3-oxo-butanoic 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 DHJ "Create component" 2006-08-10 RCSB DHJ "Modify descriptor" 2011-06-04 RCSB DHJ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DHJ _pdbx_chem_comp_synonyms.name "4-[(2-CARBOXYETHYL)HYDROXYPHOSPHINYL] 3-OXOBUTYRIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##