data_08P # _chem_comp.id 08P _chem_comp.name "N-(carboxycarbonyl)-D-cysteine" _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H7 N O5 S" _chem_comp.mon_nstd_parent_comp_id DCY _chem_comp.pdbx_synonyms N-oxalyl-D-cysteine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-17 _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 193.178 _chem_comp.one_letter_code C _chem_comp.three_letter_code 08P _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 3U4S _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 08P OAY OAY O 0 1 N N N 20.042 -54.404 -3.607 -3.782 0.066 -0.492 OAY 08P 1 08P CAS CAS C 0 1 N N N 20.154 -54.050 -4.811 -2.664 -0.234 0.194 CAS 08P 2 08P OAX OAX O 0 1 N N N 19.160 -54.006 -5.596 -2.743 -0.804 1.262 OAX 08P 3 08P CAR CAR C 0 1 N N N 21.515 -53.760 -5.318 -1.326 0.135 -0.359 CAR 08P 4 08P OAW OAW O 0 1 N N N 21.679 -53.273 -6.427 -1.248 0.705 -1.428 OAW 08P 5 08P N N N 0 1 N N N 22.610 -54.087 -4.459 -0.206 -0.165 0.328 N 08P 6 08P CA CA C 0 1 N N S 23.949 -53.890 -4.888 1.105 0.196 -0.214 CA 08P 7 08P C C C 0 1 N N N 24.821 -53.433 -3.772 1.429 1.619 0.162 C 08P 8 08P O O O 0 1 N N N 26.016 -53.161 -4.037 0.645 2.265 0.816 O 08P 9 08P OXT OXT O 0 1 N Y N 24.385 -53.329 -2.594 2.589 2.170 -0.230 OXT 08P 10 08P CB CB C 0 1 N N N 24.440 -55.228 -5.367 2.171 -0.739 0.361 CB 08P 11 08P S S S 0 1 N N N 24.227 -55.357 -7.120 1.864 -2.431 -0.214 S 08P 12 08P H1 H1 H 0 1 N N N 19.134 -54.614 -3.421 -4.624 -0.193 -0.094 H1 08P 13 08P H H H 0 1 N N N 22.431 -54.458 -3.548 -0.269 -0.621 1.182 H 08P 14 08P HA HA H 0 1 N N N 23.982 -53.119 -5.672 1.088 0.103 -1.300 HA 08P 15 08P H2 H2 H 0 1 N Y N 25.084 -53.033 -2.022 2.753 3.085 0.036 H2 08P 16 08P HB2 HB2 H 0 1 N N N 23.866 -56.025 -4.871 3.157 -0.415 0.028 HB2 08P 17 08P HB3 HB3 H 0 1 N N N 25.507 -55.333 -5.121 2.128 -0.711 1.450 HB3 08P 18 08P H3 H3 H 0 1 N N N 24.692 -56.547 -7.362 2.859 -3.131 0.360 H3 08P 19 # # 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 08P S CB SING N N 1 08P OAW CAR DOUB N N 2 08P OAX CAS DOUB N N 3 08P CB CA SING N N 4 08P CAR CAS SING N N 5 08P CAR N SING N N 6 08P CA N SING N N 7 08P CA C SING N N 8 08P CAS OAY SING N N 9 08P O C DOUB N N 10 08P C OXT SING N N 11 08P OAY H1 SING N N 12 08P N H SING N N 13 08P CA HA SING N N 14 08P OXT H2 SING N N 15 08P CB HB2 SING N N 16 08P CB HB3 SING N N 17 08P S H3 SING N N 18 # # 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 08P SMILES ACDLabs 12.01 "O=C(C(=O)O)NC(C(=O)O)CS" 08P InChI InChI 1.03 "InChI=1S/C5H7NO5S/c7-3(5(10)11)6-2(1-12)4(8)9/h2,12H,1H2,(H,6,7)(H,8,9)(H,10,11)/t2-/m1/s1" 08P InChIKey InChI 1.03 JOFZGZRXVKSFKN-UWTATZPHSA-N 08P SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@@H](CS)NC(=O)C(O)=O" 08P SMILES CACTVS 3.370 "OC(=O)[CH](CS)NC(=O)C(O)=O" 08P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C([C@H](C(=O)O)NC(=O)C(=O)O)S" 08P SMILES "OpenEye OEToolkits" 1.7.2 "C(C(C(=O)O)NC(=O)C(=O)O)S" # # 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 08P "SYSTEMATIC NAME" ACDLabs 12.01 "N-(carboxycarbonyl)-D-cysteine" 08P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-(carboxycarbonylamino)-3-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 08P "Create component" 2011-10-17 RCSB 08P "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 08P _pdbx_chem_comp_synonyms.name N-oxalyl-D-cysteine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##