data_5TX # _chem_comp.id 5TX _chem_comp.name "((3S,5S)-1,5-dihydroxy-3-methyl-2-oxopyrrolidin-3-yl)phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-01 _chem_comp.pdbx_modified_date 2016-11-18 _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 211.110 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5TX _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 5EU9 _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 5TX C01 C1 C 0 1 N N S -52.462 10.106 -23.756 2.017 0.849 0.662 C01 5TX 1 5TX C02 C2 C 0 1 N N N -52.393 10.665 -22.297 0.565 1.377 0.671 C02 5TX 2 5TX C03 C3 C 0 1 N N S -53.309 11.883 -22.288 -0.118 0.437 -0.349 C03 5TX 3 5TX C04 C4 C 0 1 N N N -53.430 12.257 -23.637 0.734 -0.813 -0.330 C04 5TX 4 5TX P05 P1 P 0 1 N N N -55.139 11.461 -21.693 -1.821 0.055 0.177 P05 5TX 5 5TX O06 O1 O 0 1 N N N -55.967 12.709 -21.868 -1.790 -0.668 1.616 O06 5TX 6 5TX O07 O2 O 0 1 N N N -55.507 10.397 -22.697 -2.601 1.310 0.273 O07 5TX 7 5TX O08 O3 O 0 1 N N N -54.962 10.893 -20.323 -2.509 -0.923 -0.900 O08 5TX 8 5TX C09 C5 C 0 1 N N N -52.821 12.959 -21.333 -0.118 1.068 -1.742 C09 5TX 9 5TX O10 O4 O 0 1 N N N -53.935 13.261 -24.210 0.396 -1.891 -0.771 O10 5TX 10 5TX N12 N1 N 0 1 N N N -52.996 11.246 -24.500 1.921 -0.555 0.245 N12 5TX 11 5TX O13 O5 O 0 1 N N N -51.114 9.969 -24.220 2.807 1.591 -0.270 O13 5TX 12 5TX O11 O6 O 0 1 N N N -53.024 11.238 -25.868 2.947 -1.514 0.427 O11 5TX 13 5TX H1 H1 H 0 1 N N N -53.071 9.193 -23.830 2.450 0.918 1.660 H1 5TX 14 5TX H2 H2 H 0 1 N N N -52.748 9.911 -21.579 0.118 1.271 1.660 H2 5TX 15 5TX H3 H3 H 0 1 N N N -51.363 10.956 -22.044 0.525 2.413 0.335 H3 5TX 16 5TX H4 H4 H 0 1 N N N -56.574 12.588 -22.589 -2.664 -0.900 1.958 H4 5TX 17 5TX H5 H5 H 0 1 N N N -55.117 9.956 -20.346 -2.050 -1.767 -1.015 H5 5TX 18 5TX H6 H6 H 0 1 N N N -52.768 12.549 -20.314 0.909 1.248 -2.059 H6 5TX 19 5TX H7 H7 H 0 1 N N N -51.822 13.299 -21.644 -0.603 0.393 -2.447 H7 5TX 20 5TX H8 H8 H 0 1 N N N -53.520 13.809 -21.350 -0.660 2.013 -1.713 H8 5TX 21 5TX H9 H9 H 0 1 N N N -50.698 9.239 -23.776 3.729 1.304 -0.320 H9 5TX 22 5TX H10 H10 H 0 1 N N N -53.411 12.047 -26.182 2.724 -2.395 0.096 H10 5TX 23 # 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 5TX O11 N12 SING N N 1 5TX N12 C01 SING N N 2 5TX N12 C04 SING N N 3 5TX O13 C01 SING N N 4 5TX O10 C04 DOUB N N 5 5TX C01 C02 SING N N 6 5TX C04 C03 SING N N 7 5TX O07 P05 DOUB N N 8 5TX C02 C03 SING N N 9 5TX C03 P05 SING N N 10 5TX C03 C09 SING N N 11 5TX O06 P05 SING N N 12 5TX P05 O08 SING N N 13 5TX C01 H1 SING N N 14 5TX C02 H2 SING N N 15 5TX C02 H3 SING N N 16 5TX O06 H4 SING N N 17 5TX O08 H5 SING N N 18 5TX C09 H6 SING N N 19 5TX C09 H7 SING N N 20 5TX C09 H8 SING N N 21 5TX O13 H9 SING N N 22 5TX O11 H10 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 5TX InChI InChI 1.03 "InChI=1S/C5H10NO6P/c1-5(13(10,11)12)2-3(7)6(9)4(5)8/h3,7,9H,2H2,1H3,(H2,10,11,12)/t3-,5-/m0/s1" 5TX InChIKey InChI 1.03 VVBLYPMICKYZTP-UCORVYFPSA-N 5TX SMILES_CANONICAL CACTVS 3.385 "C[C@@]1(C[C@H](O)N(O)C1=O)[P](O)(O)=O" 5TX SMILES CACTVS 3.385 "C[C]1(C[CH](O)N(O)C1=O)[P](O)(O)=O" 5TX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@]1(C[C@@H](N(C1=O)O)O)P(=O)(O)O" 5TX SMILES "OpenEye OEToolkits" 2.0.4 "CC1(CC(N(C1=O)O)O)P(=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 5TX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(3~{S},5~{S})-3-methyl-1,5-bis(oxidanyl)-2-oxidanylidene-pyrrolidin-3-yl]phosphonic 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 5TX "Create component" 2015-12-01 RCSB 5TX "Initial release" 2016-11-23 RCSB #