data_P3S # _chem_comp.id P3S _chem_comp.name "L-METHIONINE-S-SULFOXIMINE PHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H13 N2 O6 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-23 _chem_comp.pdbx_modified_date 2011-06-04 _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 260.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P3S _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 2BVC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 P3S O3A O3A O 0 1 N N N -22.538 84.162 22.062 0.734 -1.163 4.364 O3A P3S 1 P3S PA PA P 0 1 N N N -23.450 82.967 21.982 0.031 -0.155 3.323 PA P3S 2 P3S O1A O1A O 0 1 N N N -22.931 81.826 21.149 -1.430 -0.150 3.551 O1A P3S 3 P3S O2A O2A O 0 1 N N N -24.881 83.348 21.658 0.613 1.330 3.539 O2A P3S 4 P3S NE NE N 0 1 N N N -23.507 82.262 23.510 0.343 -0.647 1.790 NE P3S 5 P3S SD SD S 0 1 N N N -23.251 83.015 24.828 -0.199 0.124 0.633 SD P3S 6 P3S OE OE O 0 1 N N N -23.989 84.239 25.121 -1.607 0.174 0.816 OE P3S 7 P3S CE CE C 0 1 N N N -21.522 83.358 24.896 0.639 1.732 0.636 CE P3S 8 P3S CG CG C 0 1 N N N -23.529 81.889 26.196 0.357 -0.725 -0.869 CG P3S 9 P3S CB CB C 0 1 N N N -24.977 81.416 26.309 -0.167 0.017 -2.099 CB P3S 10 P3S CA CA C 0 1 N N S -25.206 80.541 27.540 0.301 -0.699 -3.367 CA P3S 11 P3S N N N 0 1 N N N -24.328 79.383 27.484 1.770 -0.724 -3.400 N P3S 12 P3S C C C 0 1 N N N -26.631 80.052 27.598 -0.215 0.032 -4.579 C P3S 13 P3S OT OT O 0 1 N N N -27.479 80.481 26.784 -1.406 -0.295 -5.104 OT P3S 14 P3S O O O 0 1 N N N -26.920 79.211 28.472 0.442 0.915 -5.077 O P3S 15 P3S HO3 3HO H 0 1 N N N -22.865 84.882 22.587 0.526 -0.838 5.251 HO3 P3S 16 P3S HO2 2HO H 0 1 N N N -25.456 82.593 21.607 1.566 1.283 3.381 HO2 P3S 17 P3S HEC1 1HEC H 0 0 N N N -21.337 83.903 25.851 1.709 1.584 0.490 HEC1 P3S 18 P3S HEC2 2HEC H 0 0 N N N -21.148 83.904 23.999 0.244 2.350 -0.169 HEC2 P3S 19 P3S HEC3 3HEC H 0 0 N N N -20.889 82.447 24.781 0.469 2.229 1.592 HEC3 P3S 20 P3S HGC1 1HGC H 0 0 N N N -23.185 82.340 27.156 1.446 -0.744 -0.894 HGC1 P3S 21 P3S HGC2 2HGC H 0 0 N N N -22.833 81.020 26.140 -0.024 -1.746 -0.872 HGC2 P3S 22 P3S HBC1 1HBC H 0 0 N N N -25.305 80.896 25.379 -1.257 0.036 -2.075 HBC1 P3S 23 P3S HBC2 2HBC H 0 0 N N N -25.685 82.277 26.290 0.213 1.038 -2.097 HBC2 P3S 24 P3S HA HA H 0 1 N N N -24.981 81.131 28.459 -0.079 -1.720 -3.369 HA P3S 25 P3S HN1 1HN H 0 1 N N N -24.299 79.190 28.485 2.076 0.236 -3.397 HN1 P3S 26 P3S HN2 2HN H 0 1 N N N -23.473 79.878 27.232 2.072 -1.128 -2.526 HN2 P3S 27 P3S HT HT H 0 1 N N N -28.376 80.172 26.820 -1.737 0.173 -5.881 HT P3S 28 # 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 P3S O3A PA SING N N 1 P3S O3A HO3 SING N N 2 P3S PA O1A DOUB N N 3 P3S PA O2A SING N N 4 P3S PA NE SING N N 5 P3S O2A HO2 SING N N 6 P3S NE SD DOUB N N 7 P3S SD OE DOUB N N 8 P3S SD CE SING N N 9 P3S SD CG SING N N 10 P3S CE HEC1 SING N N 11 P3S CE HEC2 SING N N 12 P3S CE HEC3 SING N N 13 P3S CG CB SING N N 14 P3S CG HGC1 SING N N 15 P3S CG HGC2 SING N N 16 P3S CB CA SING N N 17 P3S CB HBC1 SING N N 18 P3S CB HBC2 SING N N 19 P3S CA N SING N N 20 P3S CA C SING N N 21 P3S CA HA SING N N 22 P3S N HN1 SING N N 23 P3S N HN2 SING N N 24 P3S C OT SING N N 25 P3S C O DOUB N N 26 P3S OT HT SING N N 27 # 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 P3S SMILES ACDLabs 10.04 "O=P(N=S(=O)(CCC(N)C(=O)O)C)(O)O" P3S SMILES_CANONICAL CACTVS 3.341 "C[S](=O)(CC[C@H](N)C(O)=O)=N[P](O)(O)=O" P3S SMILES CACTVS 3.341 "C[S](=O)(CC[CH](N)C(O)=O)=N[P](O)(O)=O" P3S SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[S@](=NP(=O)(O)O)(=O)CC[C@@H](C(=O)O)N" P3S SMILES "OpenEye OEToolkits" 1.5.0 "CS(=NP(=O)(O)O)(=O)CCC(C(=O)O)N" P3S InChI InChI 1.03 "InChI=1S/C5H13N2O6PS/c1-15(13,7-14(10,11)12)3-2-4(6)5(8)9/h4H,2-3,6H2,1H3,(H,8,9)(H2,10,11,12)/t4-,15-/m0/s1" P3S InChIKey InChI 1.03 QQFOFBSCSWFFPB-NMAPHRJESA-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 P3S "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoic acid" P3S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-(S-methyl-N-phosphono-sulfonimidoyl)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 P3S "Create component" 2005-06-23 EBI P3S "Modify descriptor" 2011-06-04 RCSB #