data_1UQ # _chem_comp.id 1UQ _chem_comp.name "[(S)-({2-[hydroxy(methyl)amino]-2-oxoethyl}sulfanyl)(phenyl)methyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N O5 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-11 _chem_comp.pdbx_modified_date 2013-09-27 _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 291.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1UQ _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 4KP7 _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 1UQ C2 C2 C 0 1 N N N 24.240 -6.687 18.344 3.246 0.523 -0.291 C2 1UQ 1 1UQ O4 O4 O 0 1 N N N 22.090 -6.013 19.088 4.542 0.060 1.668 O4 1UQ 2 1UQ C5 C5 C 0 1 N N N 23.678 -6.817 20.759 5.655 0.862 -0.417 C5 1UQ 3 1UQ C6 C6 C 0 1 N N N 25.714 -7.240 18.580 2.003 0.128 0.465 C6 1UQ 4 1UQ C19 C19 C 0 1 Y N N 26.930 -4.212 22.385 -4.057 2.529 0.014 C19 1UQ 5 1UQ C15 C15 C 0 1 Y N N 27.895 -4.869 21.627 -3.536 2.269 1.267 C15 1UQ 6 1UQ C14 C14 C 0 1 Y N N 27.735 -4.991 20.258 -2.487 1.380 1.409 C14 1UQ 7 1UQ C17 C17 C 0 1 Y N N 25.767 -3.719 21.768 -3.534 1.895 -1.097 C17 1UQ 8 1UQ C16 C16 C 0 1 Y N N 25.656 -3.733 20.385 -2.485 1.006 -0.956 C16 1UQ 9 1UQ C13 C13 C 0 1 Y N N 26.602 -4.417 19.615 -1.959 0.751 0.296 C13 1UQ 10 1UQ C8 C8 C 0 1 N N S 26.443 -4.516 18.119 -0.815 -0.218 0.450 C8 1UQ 11 1UQ P9 P9 P 0 1 N N N 27.346 -3.252 17.216 -1.366 -1.889 -0.025 P9 1UQ 12 1UQ O12 O12 O 0 1 N N N 28.911 -3.269 17.505 -2.585 -2.343 0.924 O12 1UQ 13 1UQ O11 O11 O 0 1 N N N 27.133 -3.492 15.768 -1.816 -1.878 -1.435 O11 1UQ 14 1UQ O10 O10 O 0 1 N N N 26.779 -1.894 17.568 -0.143 -2.924 0.139 O10 1UQ 15 1UQ S7 S7 S 0 1 N N N 26.947 -6.188 17.576 0.558 0.294 -0.619 S7 1UQ 16 1UQ O1 O1 O 0 1 N N N 23.899 -6.468 17.177 3.164 0.886 -1.445 O1 1UQ 17 1UQ N3 N3 N 0 1 N N N 23.337 -6.490 19.381 4.447 0.478 0.318 N3 1UQ 18 1UQ H1 H1 H 0 1 N N N 22.010 -5.889 18.149 5.444 0.061 2.017 H1 1UQ 19 1UQ H2 H2 H 0 1 N N N 22.825 -6.584 21.413 5.386 1.152 -1.432 H2 1UQ 20 1UQ H3 H3 H 0 1 N N N 23.916 -7.888 20.833 6.135 1.702 0.086 H3 1UQ 21 1UQ H4 H4 H 0 1 N N N 24.551 -6.225 21.071 6.344 0.018 -0.450 H4 1UQ 22 1UQ H5 H5 H 0 1 N N N 25.771 -8.288 18.250 2.093 -0.907 0.795 H5 1UQ 23 1UQ H6 H6 H 0 1 N N N 25.963 -7.178 19.650 1.883 0.777 1.332 H6 1UQ 24 1UQ H7 H7 H 0 1 N N N 27.075 -4.081 23.447 -4.877 3.224 -0.097 H7 1UQ 25 1UQ H8 H8 H 0 1 N N N 28.769 -5.284 22.107 -3.947 2.761 2.136 H8 1UQ 26 1UQ H9 H9 H 0 1 N N N 28.472 -5.523 19.675 -2.079 1.177 2.388 H9 1UQ 27 1UQ H10 H10 H 0 1 N N N 24.960 -3.329 22.371 -3.945 2.095 -2.076 H10 1UQ 28 1UQ H11 H11 H 0 1 N N N 24.839 -3.216 19.903 -2.076 0.512 -1.825 H11 1UQ 29 1UQ H12 H12 H 0 1 N N N 25.384 -4.406 17.844 -0.483 -0.226 1.488 H12 1UQ 30 1UQ H13 H13 H 0 1 N N N 29.381 -3.428 16.695 -3.357 -1.763 0.876 H13 1UQ 31 1UQ H14 H14 H 0 1 N N N 26.412 -1.492 16.789 0.627 -2.712 -0.405 H14 1UQ 32 # 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 1UQ O11 P9 DOUB N N 1 1UQ O1 C2 DOUB N N 2 1UQ P9 O12 SING N N 3 1UQ P9 O10 SING N N 4 1UQ P9 C8 SING N N 5 1UQ S7 C8 SING N N 6 1UQ S7 C6 SING N N 7 1UQ C8 C13 SING N N 8 1UQ C2 C6 SING N N 9 1UQ C2 N3 SING N N 10 1UQ O4 N3 SING N N 11 1UQ N3 C5 SING N N 12 1UQ C13 C14 DOUB Y N 13 1UQ C13 C16 SING Y N 14 1UQ C14 C15 SING Y N 15 1UQ C16 C17 DOUB Y N 16 1UQ C15 C19 DOUB Y N 17 1UQ C17 C19 SING Y N 18 1UQ O4 H1 SING N N 19 1UQ C5 H2 SING N N 20 1UQ C5 H3 SING N N 21 1UQ C5 H4 SING N N 22 1UQ C6 H5 SING N N 23 1UQ C6 H6 SING N N 24 1UQ C19 H7 SING N N 25 1UQ C15 H8 SING N N 26 1UQ C14 H9 SING N N 27 1UQ C17 H10 SING N N 28 1UQ C16 H11 SING N N 29 1UQ C8 H12 SING N N 30 1UQ O12 H13 SING N N 31 1UQ O10 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 1UQ SMILES ACDLabs 12.01 "O=P(O)(O)C(SCC(=O)N(O)C)c1ccccc1" 1UQ InChI InChI 1.03 "InChI=1S/C10H14NO5PS/c1-11(13)9(12)7-18-10(17(14,15)16)8-5-3-2-4-6-8/h2-6,10,13H,7H2,1H3,(H2,14,15,16)/t10-/m0/s1" 1UQ InChIKey InChI 1.03 IWQBQVIYTMIQRL-JTQLQIEISA-N 1UQ SMILES_CANONICAL CACTVS 3.370 "CN(O)C(=O)CS[C@@H](c1ccccc1)[P](O)(O)=O" 1UQ SMILES CACTVS 3.370 "CN(O)C(=O)CS[CH](c1ccccc1)[P](O)(O)=O" 1UQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C(=O)CS[C@@H](c1ccccc1)P(=O)(O)O)O" 1UQ SMILES "OpenEye OEToolkits" 1.7.6 "CN(C(=O)CSC(c1ccccc1)P(=O)(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 1UQ "SYSTEMATIC NAME" ACDLabs 12.01 "[(S)-({2-[hydroxy(methyl)amino]-2-oxoethyl}sulfanyl)(phenyl)methyl]phosphonic acid" 1UQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(S)-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]sulfanyl-phenyl-methyl]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 1UQ "Create component" 2013-06-11 RCSB 1UQ "Initial release" 2013-10-02 RCSB #