data_P9S # _chem_comp.id P9S _chem_comp.name dihydroxypropylcysteine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O4 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-26 _chem_comp.pdbx_modified_date 2023-11-03 _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 195.237 _chem_comp.one_letter_code C _chem_comp.three_letter_code P9S _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 5LKY _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 P9S OAK OAK O 0 1 N N N N N N 3.316 -20.749 -24.477 5.348 0.066 -0.475 OAK P9S 1 P9S CAI CAI C 0 1 N N N N N N 1.915 -20.952 -24.418 4.091 0.717 -0.668 CAI P9S 2 P9S CAH CAH C 0 1 N N R N N N 1.491 -21.260 -25.864 2.973 -0.146 -0.081 CAH P9S 3 P9S OAJ OAJ O 0 1 N N N N N N 0.269 -22.016 -25.883 3.138 -0.239 1.336 OAJ P9S 4 P9S CAG CAG C 0 1 N N N N N N 1.265 -19.966 -26.607 1.618 0.490 -0.396 CAG P9S 5 P9S SAF SAF S 0 1 N N N N N N 1.209 -18.672 -25.321 0.292 -0.534 0.301 SAF P9S 6 P9S CB CB C 0 1 N N N N N N 1.523 -17.181 -26.274 -1.210 0.368 -0.169 CB P9S 7 P9S CA CA C 0 1 N N R Y N N 0.763 -17.298 -27.603 -2.438 -0.380 0.353 CA P9S 8 P9S N N N 0 1 N N N Y Y N 1.557 -16.971 -28.810 -2.474 -1.729 -0.228 N P9S 9 P9S C C C 0 1 N N N Y N Y -0.380 -16.296 -27.440 -3.686 0.369 -0.037 C P9S 10 P9S O O O 0 1 N N N Y N Y -0.187 -15.225 -26.864 -4.335 0.007 -0.989 O P9S 11 P9S H1 H1 H 0 1 N N N N N N 3.645 -20.553 -23.608 6.104 0.558 -0.825 H1 P9S 12 P9S H14 H2 H 0 1 N N N N N N 1.409 -20.046 -24.052 4.103 1.686 -0.168 H2 P9S 13 P9S H3 H3 H 0 1 N N N N N N 1.675 -21.798 -23.757 3.916 0.862 -1.735 H3 P9S 14 P9S H4 H4 H 0 1 N N N N N N 2.295 -21.825 -26.357 3.017 -1.144 -0.517 H4 P9S 15 P9S H5 H5 H 0 1 N N N N N N 0.395 -22.835 -25.418 3.109 0.613 1.792 H5 P9S 16 P9S H6 H6 H 0 1 N N N N N N 2.091 -19.776 -27.309 1.574 1.487 0.041 H6 P9S 17 P9S H7 H7 H 0 1 N N N N N N 0.315 -20.001 -27.160 1.492 0.561 -1.477 H7 P9S 18 P9S H8 H8 H 0 1 N N N N N N 2.601 -17.082 -26.468 -1.183 1.368 0.262 H8 P9S 19 P9S H9 H9 H 0 1 N N N N N N 1.168 -16.301 -25.718 -1.264 0.442 -1.255 H9 P9S 20 P9S HA H10 H 0 1 N N N Y N N 0.346 -18.312 -27.693 -2.383 -0.454 1.440 H10 P9S 21 P9S H H11 H 0 1 N N N Y Y N 2.302 -17.631 -28.909 -3.240 -2.265 0.151 H11 P9S 22 P9S H2 H12 H 0 1 N Y N Y Y N 0.968 -17.010 -29.617 -2.525 -1.687 -1.235 H12 P9S 23 P9S OXT O1 O 0 1 N Y N Y N Y -1.573 -16.653 -27.911 -4.076 1.439 0.673 O1 P9S 24 P9S HXT H13 H 0 1 N Y N Y N Y -2.204 -15.967 -27.729 -4.883 1.887 0.385 H13 P9S 25 # 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 P9S N CA SING N N 1 P9S CA C SING N N 2 P9S CA CB SING N N 3 P9S C O DOUB N N 4 P9S CAG CAH SING N N 5 P9S CAG SAF SING N N 6 P9S CB SAF SING N N 7 P9S OAJ CAH SING N N 8 P9S CAH CAI SING N N 9 P9S OAK CAI SING N N 10 P9S OAK H1 SING N N 11 P9S CAI H14 SING N N 12 P9S CAI H3 SING N N 13 P9S CAH H4 SING N N 14 P9S OAJ H5 SING N N 15 P9S CAG H6 SING N N 16 P9S CAG H7 SING N N 17 P9S CB H8 SING N N 18 P9S CB H9 SING N N 19 P9S CA HA SING N N 20 P9S N H SING N N 21 P9S N H2 SING N N 22 P9S C OXT SING N N 23 P9S OXT HXT SING N N 24 # 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 P9S InChI InChI 1.03 "InChI=1S/C6H13NO4S/c7-5(6(10)11)3-12-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)/t4-,5+/m1/s1" P9S InChIKey InChI 1.03 GPWYBXDQHZIBPR-UHNVWZDZSA-N P9S SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CSC[C@H](O)CO)C(O)=O" P9S SMILES CACTVS 3.385 "N[CH](CSC[CH](O)CO)C(O)=O" P9S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C([C@H](CSC[C@@H](C(=O)O)N)O)O" P9S SMILES "OpenEye OEToolkits" 2.0.5 "C(C(CSCC(C(=O)O)N)O)O" # _pdbx_chem_comp_identifier.comp_id P9S _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "(2~{R})-2-azanyl-3-[(2~{R})-2,3-bis(oxidanyl)propyl]sulfanyl-propanoic 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 P9S "Create component" 2016-07-26 EBI P9S "Initial release" 2017-03-22 RCSB P9S "Modify backbone" 2023-11-03 PDBE #