data_P2S # _chem_comp.id P2S _chem_comp.name "(2S)-2-AMINO-4-[[(2R)-2-CARBOXYBUTYL](PHOSPHONO)SULFONIMIDOYL]BUTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H19 N2 O8 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-PHOSPHORYL (2S)-2-AMINO-4-[(2S)-2-CARBOXYBUTYL-(R)-SULFONIMIDOYL]BUTANOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-02-13 _chem_comp.pdbx_modified_date 2021-03-01 _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 346.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P2S _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 1VA6 _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 P2S OP3 OP3 O 0 1 N N N 29.653 -0.371 0.883 1.386 -2.275 1.089 OP3 P2S 1 P2S P P P 0 1 N N N 30.162 0.497 -0.311 0.303 -2.196 0.083 P P2S 2 P2S OP1 OP1 O 0 1 N N N 31.017 1.660 0.255 -1.117 -2.439 0.803 OP1 P2S 3 P2S OP2 OP2 O 0 1 N N N 31.076 -0.429 -1.349 0.533 -3.324 -1.043 OP2 P2S 4 P2S NS NS N 0 1 N N N 28.864 1.201 -1.040 0.314 -0.714 -0.618 NS P2S 5 P2S S S S 0 1 N N N 28.434 0.625 -2.498 0.210 0.513 0.228 S P2S 6 P2S OS OS O 0 1 N N N 28.254 -0.941 -2.414 0.176 0.063 1.576 OS P2S 7 P2S CD CD C 0 1 N N N 29.676 0.970 -3.733 1.623 1.566 -0.202 CD P2S 8 P2S CE CE C 0 1 N N S 29.493 0.467 -5.055 2.925 0.831 0.124 CE P2S 9 P2S C2 C2 C 0 1 N N N 30.369 -0.593 -5.424 4.088 1.776 -0.036 C2 P2S 10 P2S O2T O2T O 0 1 N N N 31.392 -0.897 -4.702 3.896 2.919 -0.376 O2T P2S 11 P2S O2 O2 O 0 1 N N N 30.093 -1.308 -6.448 5.338 1.347 0.199 O2 P2S 12 P2S CF CF C 0 1 N N N 29.651 1.489 -6.039 3.094 -0.353 -0.830 CF P2S 13 P2S CH CH C 0 1 N N N 30.994 1.862 -6.047 4.299 -1.190 -0.394 CH P2S 14 P2S CG CG C 0 1 N N N 26.989 1.450 -2.851 -1.267 1.408 -0.327 CG P2S 15 P2S CB CB C 0 1 N N N 25.901 1.291 -1.918 -2.515 0.584 -0.001 CB P2S 16 P2S CA CA C 0 1 N N S 24.720 1.868 -2.486 -3.760 1.339 -0.470 CA P2S 17 P2S N N N 0 1 N N N 24.848 3.191 -2.773 -3.901 2.580 0.303 N P2S 18 P2S C1 C1 C 0 1 N N N 23.617 1.734 -1.580 -4.979 0.477 -0.261 C1 P2S 19 P2S O1 O1 O 0 1 N N N 23.569 0.760 -0.752 -5.275 -0.492 -1.142 O1 P2S 20 P2S O1T O1T O 0 1 N N N 22.649 2.573 -1.630 -5.689 0.657 0.700 O1T P2S 21 P2S HP1 HP1 H 0 1 N N N 31.327 2.188 -0.471 -1.785 -2.460 0.104 HP1 P2S 22 P2S HP2 HP2 H 0 1 N N N 31.386 0.099 -2.075 0.519 -4.178 -0.590 HP2 P2S 23 P2S HD1 1HD H 0 1 N N N 30.666 0.628 -3.352 1.574 2.491 0.372 HD1 P2S 24 P2S HD2 2HD H 0 1 N N N 29.833 2.073 -3.786 1.593 1.797 -1.267 HD2 P2S 25 P2S HE HE H 0 1 N N N 28.451 0.072 -5.029 2.890 0.468 1.151 HE P2S 26 P2S HO2 HO2 H 0 1 N N N 30.678 -2.015 -6.694 6.085 1.953 0.096 HO2 P2S 27 P2S HF1 1HF H 0 1 N N N 28.962 2.352 -5.883 3.256 0.016 -1.843 HF1 P2S 28 P2S HF2 2HF H 0 1 N N N 29.279 1.184 -7.045 2.196 -0.970 -0.807 HF2 P2S 29 P2S HH1 1HH H 0 1 N N N 31.683 0.999 -6.203 5.197 -0.573 -0.418 HH1 P2S 30 P2S HH2 2HH H 0 1 N N N 31.117 2.660 -6.816 4.138 -1.559 0.618 HH2 P2S 31 P2S HH3 3HH H 0 1 N N N 31.366 2.167 -5.041 4.420 -2.034 -1.074 HH3 P2S 32 P2S HG1 1HG H 0 1 N N N 26.644 1.175 -3.875 -1.323 2.369 0.183 HG1 P2S 33 P2S HG2 2HG H 0 1 N N N 27.204 2.535 -2.990 -1.210 1.570 -1.404 HG2 P2S 34 P2S HB1 1HB H 0 1 N N N 26.138 1.709 -0.912 -2.459 -0.377 -0.511 HB1 P2S 35 P2S HB2 2HB H 0 1 N N N 25.752 0.229 -1.613 -2.572 0.422 1.075 HB2 P2S 36 P2S HA HA H 0 1 N N N 24.546 1.313 -3.437 -3.663 1.579 -1.528 HA P2S 37 P2S HN1 1HN H 0 1 N N N 25.655 3.354 -3.375 -4.783 2.990 0.036 HN1 P2S 38 P2S HN2 2HN H 0 1 N N N 24.007 3.602 -3.178 -3.988 2.311 1.272 HN2 P2S 39 P2S HO1 HO1 H 0 1 N N N 22.838 0.671 -0.152 -6.056 -1.045 -1.007 HO1 P2S 40 # # 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 P2S OP3 P DOUB N N 1 P2S P OP1 SING N N 2 P2S P OP2 SING N N 3 P2S P NS SING N N 4 P2S OP1 HP1 SING N N 5 P2S OP2 HP2 SING N N 6 P2S NS S DOUB N N 7 P2S S OS DOUB N N 8 P2S S CD SING N N 9 P2S S CG SING N N 10 P2S CD CE SING N N 11 P2S CD HD1 SING N N 12 P2S CD HD2 SING N N 13 P2S CE C2 SING N N 14 P2S CE CF SING N N 15 P2S CE HE SING N N 16 P2S C2 O2T DOUB N N 17 P2S C2 O2 SING N N 18 P2S O2 HO2 SING N N 19 P2S CF CH SING N N 20 P2S CF HF1 SING N N 21 P2S CF HF2 SING N N 22 P2S CH HH1 SING N N 23 P2S CH HH2 SING N N 24 P2S CH HH3 SING N N 25 P2S CG CB SING N N 26 P2S CG HG1 SING N N 27 P2S CG HG2 SING N N 28 P2S CB CA SING N N 29 P2S CB HB1 SING N N 30 P2S CB HB2 SING N N 31 P2S CA N SING N N 32 P2S CA C1 SING N N 33 P2S CA HA SING N N 34 P2S N HN1 SING N N 35 P2S N HN2 SING N N 36 P2S C1 O1 SING N N 37 P2S C1 O1T DOUB N N 38 P2S O1 HO1 SING N N 39 # # 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 P2S SMILES ACDLabs 10.04 "O=P(N=S(=O)(CC(C(=O)O)CC)CCC(C(=O)O)N)(O)O" P2S SMILES_CANONICAL CACTVS 3.341 "CC[C@H](C[S](=O)(CC[C@H](N)C(O)=O)=N[P](O)(O)=O)C(O)=O" P2S SMILES CACTVS 3.341 "CC[CH](C[S](=O)(CC[CH](N)C(O)=O)=N[P](O)(O)=O)C(O)=O" P2S SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](C[S@](=NP(=O)(O)O)(=O)CC[C@@H](C(=O)O)N)C(=O)O" P2S SMILES "OpenEye OEToolkits" 1.5.0 "CCC(CS(=NP(=O)(O)O)(=O)CCC(C(=O)O)N)C(=O)O" P2S InChI InChI 1.03 "InChI=1S/C9H19N2O8PS/c1-2-6(8(12)13)5-21(19,11-20(16,17)18)4-3-7(10)9(14)15/h6-7H,2-5,10H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7+,21-/m1/s1" P2S InChIKey InChI 1.03 LVBQTRQMXKDEFG-CRRUPIIHSA-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 P2S "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-4-{S-[(2S)-2-carboxybutyl]-N-phosphonosulfonimidoyl}butanoic acid" P2S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[S-[(3S)-3-amino-4-hydroxy-4-oxo-butyl]-N-phosphono-sulfonimidoyl]methyl]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 P2S "Create component" 2004-02-13 RCSB P2S "Modify descriptor" 2011-06-04 RCSB P2S "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P2S _pdbx_chem_comp_synonyms.name "N-PHOSPHORYL (2S)-2-AMINO-4-[(2S)-2-CARBOXYBUTYL-(R)-SULFONIMIDOYL]BUTANOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##