data_52L # _chem_comp.id 52L _chem_comp.name "DAHP Oxime" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 N O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2E,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxyimino)-7-(phosphonooxy)heptanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-16 _chem_comp.pdbx_modified_date 2020-06-17 _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 303.161 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 52L _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 5CKS _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 52L N1 N1 N 0 1 N N N 43.061 -407.551 15.057 4.625 1.435 0.047 N1 52L 1 52L C4 C1 C 0 1 N N S 42.946 -403.437 16.765 0.351 0.158 0.707 C4 52L 2 52L C5 C2 C 0 1 N N R 43.922 -402.273 16.527 -0.798 0.174 -0.303 C5 52L 3 52L C6 C3 C 0 1 N N N 44.333 -401.611 17.849 -2.133 0.115 0.442 C6 52L 4 52L C17 C4 C 0 1 N N N 41.254 -406.830 13.708 4.893 -0.932 -0.228 C17 52L 5 52L O30 O1 O 0 1 N N N 40.465 -405.898 13.414 6.068 -0.777 -0.868 O30 52L 6 52L O29 O2 O 0 1 N N N 41.320 -407.860 12.985 4.446 -2.046 -0.041 O29 52L 7 52L C1 C5 C 0 1 N N N 42.124 -406.714 14.903 4.149 0.250 0.246 C1 52L 8 52L O27 O3 O 0 1 N N N 43.917 -407.489 16.167 3.862 2.573 0.405 O27 52L 9 52L C2 C6 C 0 1 N N N 41.985 -405.632 15.960 2.835 0.075 0.963 C2 52L 10 52L C3 C7 C 0 1 N N R 42.846 -404.416 15.586 1.686 0.217 -0.038 C3 52L 11 52L O3 O4 O 0 1 N N N 42.294 -403.765 14.421 1.748 -0.849 -0.988 O3 52L 12 52L O4 O5 O 0 1 N N N 41.637 -402.912 17.066 0.289 -1.042 1.480 O4 52L 13 52L O5 O6 O 0 1 N N N 45.096 -402.704 15.817 -0.736 1.375 -1.076 O5 52L 14 52L O6 O7 O 0 1 N N N 44.991 -400.358 17.600 -3.201 0.013 -0.502 O6 52L 15 52L P P1 P 0 1 N N N 45.777 -399.545 18.763 -4.750 -0.071 -0.069 P 52L 16 52L O2P O8 O 0 1 N N N 44.764 -399.410 19.888 -5.677 -0.045 -1.385 O2P 52L 17 52L O3P O9 O 0 1 N N N 46.972 -400.410 19.105 -5.007 -1.437 0.742 O3P 52L 18 52L O1P O10 O 0 1 N N N 46.116 -398.236 18.078 -5.084 1.085 0.793 O1P 52L 19 52L H1 H1 H 0 1 N N N 43.309 -404.002 17.636 0.265 1.020 1.368 H1 52L 20 52L H2 H2 H 0 1 N N N 43.398 -401.517 15.924 -0.713 -0.688 -0.964 H2 52L 21 52L H3 H3 H 0 1 N N N 43.435 -401.434 18.460 -2.145 -0.754 1.099 H3 52L 22 52L H4 H4 H 0 1 N N N 45.019 -402.279 18.391 -2.258 1.021 1.035 H4 52L 23 52L H5 H5 H 0 1 N N N 39.991 -406.122 12.622 6.519 -1.581 -1.161 H5 52L 24 52L H6 H6 H 0 1 N N N 44.554 -408.192 16.116 4.300 3.415 0.219 H6 52L 25 52L H7 H7 H 0 1 N N N 40.931 -405.324 16.029 2.799 -0.914 1.420 H7 52L 26 52L H8 H8 H 0 1 N N N 42.316 -406.028 16.931 2.739 0.837 1.736 H8 52L 27 52L H9 H9 H 0 1 N N N 43.860 -404.775 15.354 1.771 1.172 -0.556 H9 52L 28 52L H10 H10 H 0 1 N N N 42.830 -403.014 14.194 1.678 -1.730 -0.597 H10 52L 29 52L H11 H11 H 0 1 N N N 41.698 -402.306 17.795 0.359 -1.852 0.955 H11 52L 30 52L H12 H12 H 0 1 N N N 45.677 -401.964 15.686 -0.806 2.184 -0.552 H12 52L 31 52L H13 H13 H 0 1 N N N 44.506 -398.500 19.975 -6.625 -0.092 -1.199 H13 52L 32 52L H14 H14 H 0 1 N N N 47.769 -399.975 18.824 -4.808 -2.238 0.237 H14 52L 33 # # 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 52L O29 C17 DOUB N N 1 52L O30 C17 SING N N 2 52L C17 C1 SING N N 3 52L O3 C3 SING N N 4 52L C1 N1 DOUB N E 5 52L C1 C2 SING N N 6 52L N1 O27 SING N N 7 52L C3 C2 SING N N 8 52L C3 C4 SING N N 9 52L O5 C5 SING N N 10 52L C5 C4 SING N N 11 52L C5 C6 SING N N 12 52L C4 O4 SING N N 13 52L O6 C6 SING N N 14 52L O6 P SING N N 15 52L O1P P DOUB N N 16 52L P O3P SING N N 17 52L P O2P SING N N 18 52L C4 H1 SING N N 19 52L C5 H2 SING N N 20 52L C6 H3 SING N N 21 52L C6 H4 SING N N 22 52L O30 H5 SING N N 23 52L O27 H6 SING N N 24 52L C2 H7 SING N N 25 52L C2 H8 SING N N 26 52L C3 H9 SING N N 27 52L O3 H10 SING N N 28 52L O4 H11 SING N N 29 52L O5 H12 SING N N 30 52L O2P H13 SING N N 31 52L O3P H14 SING N N 32 # # 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 52L SMILES ACDLabs 12.01 "N(/O)=C(\C(O)=O)CC(C(O)C(COP(O)(O)=O)O)O" 52L InChI InChI 1.03 "InChI=1S/C7H14NO10P/c9-4(1-3(8-14)7(12)13)6(11)5(10)2-18-19(15,16)17/h4-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/b8-3+/t4-,5-,6+/m1/s1" 52L InChIKey InChI 1.03 KFGHSGKOOHKNEU-WVMCLEPLSA-N 52L SMILES_CANONICAL CACTVS 3.385 "O/N=C(C[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)/C(O)=O" 52L SMILES CACTVS 3.385 "ON=C(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C(O)=O" 52L SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)/C(=N\O)/C(=O)O" 52L SMILES "OpenEye OEToolkits" 1.9.2 "C(C(C(C(COP(=O)(O)O)O)O)O)C(=NO)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 52L "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxyimino)-7-(phosphonooxy)heptanoic acid" 52L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2E,4R,5S,6R)-2-hydroxyimino-4,5,6-tris(oxidanyl)-7-phosphonooxy-heptanoic 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 52L "Create component" 2015-07-16 RCSB 52L "Initial release" 2016-08-10 RCSB 52L "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 52L _pdbx_chem_comp_synonyms.name "(2E,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxyimino)-7-(phosphonooxy)heptanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##