data_2CO # _chem_comp.id 2CO _chem_comp.name S-HYDROPEROXYCYSTEINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 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 2007-01-16 _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 153.157 _chem_comp.one_letter_code C _chem_comp.three_letter_code 2CO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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.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 2CO N N N 0 1 N N N Y Y N -20.140 15.594 -42.759 3.067 -1.386 -0.517 N 2CO 1 2CO CA CA C 0 1 N N R Y N N -20.659 14.570 -43.652 1.665 -1.164 -0.766 CA 2CO 2 2CO C C C 0 1 N N N Y N Y -19.551 13.570 -43.653 1.390 -0.857 -2.229 C 2CO 3 2CO O O O 0 1 N N N Y N Y -19.601 12.575 -42.949 2.269 -0.704 -3.069 O 2CO 4 2CO CB CB C 0 1 N N N N N N -20.967 15.064 -45.079 1.076 -0.107 0.172 CB 2CO 5 2CO SG SG S 0 1 N N N N N N -22.295 14.009 -45.867 1.725 1.573 -0.115 SG 2CO 6 2CO OD OD O 0 1 N N N N N N -23.519 14.532 -45.180 0.858 2.356 1.063 OD 2CO 7 2CO OE OE O 0 1 N N N N N N -23.588 15.787 -44.386 1.165 1.806 2.368 OE 2CO 8 2CO OXT OXT O 0 1 N Y N Y N Y ? ? ? 0.070 -0.751 -2.515 OXT 2CO 9 2CO H H H 0 1 N N N Y Y N -20.021 15.209 -41.844 3.734 -1.135 -1.227 H 2CO 10 2CO H2 HN2 H 0 1 N Y N Y Y N -19.258 15.919 -43.101 3.339 -1.964 0.260 H2 2CO 11 2CO HA HA H 0 1 N N N Y N N -21.633 14.186 -43.314 1.180 -2.127 -0.562 HA 2CO 12 2CO HB2 1HB H 0 1 N N N N N N -21.316 16.106 -45.032 1.297 -0.368 1.212 HB2 2CO 13 2CO HB3 2HB H 0 1 N N N N N N -20.051 14.995 -45.685 -0.013 -0.064 0.065 HB3 2CO 14 2CO HE HOE H 0 1 N N N N N N -23.603 15.576 -43.460 1.877 2.434 2.574 HE 2CO 15 2CO HXT HXT H 0 1 N Y N Y N Y ? ? ? -0.084 -0.541 -3.461 HXT 2CO 16 # 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 2CO N CA SING N N 1 2CO N H SING N N 2 2CO N H2 SING N N 3 2CO CA C SING N N 4 2CO CA CB SING N N 5 2CO CA HA SING N N 6 2CO C O DOUB N N 7 2CO C OXT SING N N 8 2CO CB SG SING N N 9 2CO CB HB2 SING N N 10 2CO CB HB3 SING N N 11 2CO SG OD SING N N 12 2CO OD OE SING N N 13 2CO OE HE SING N N 14 2CO OXT HXT SING N N 15 # 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 2CO SMILES ACDLabs 10.04 "O=C(O)C(N)CSOO" 2CO SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CSOO)C(O)=O" 2CO SMILES CACTVS 3.341 "N[CH](CSOO)C(O)=O" 2CO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)SOO" 2CO SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)SOO" 2CO InChI InChI 1.03 "InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9-8-7/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" 2CO InChIKey InChI 1.03 BXTMIEGCNKHUKA-REOHCLBHSA-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 2CO "SYSTEMATIC NAME" ACDLabs 10.04 S-hydroperoxy-L-cysteine 2CO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-hydroperoxysulfanyl-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 2CO "Create component" 2007-01-16 RCSB 2CO "Modify descriptor" 2011-06-04 RCSB 2CO "Modify backbone" 2023-11-03 PDBE #