data_CS1 # _chem_comp.id CS1 _chem_comp.name "S-(2-ANILINYL-SULFANYL)-CYSTEINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H12 N2 O2 S2" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms "3-[(2-AMINOPHENYL)DITHIO]-L-ALANINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-02 _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 244.334 _chem_comp.one_letter_code C _chem_comp.three_letter_code CS1 _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 ? _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 CS1 O O O 0 1 N N N 3.905 6.748 0.712 3.622 -0.024 1.963 O CS1 1 CS1 C C C 0 1 N N N 4.771 7.577 0.393 3.715 0.250 0.790 C CS1 2 CS1 CA CA C 0 1 N N R 6.222 7.179 0.222 2.721 -0.309 -0.195 CA CS1 3 CS1 N N N 0 1 N N N 6.703 7.664 -1.044 2.064 -1.487 0.386 N CS1 4 CS1 CB CB C 0 1 N N N 7.066 7.723 1.370 1.669 0.754 -0.517 CB CS1 5 CS1 SG SG S 0 1 N N N 6.356 7.086 2.871 0.563 0.138 -1.816 SG CS1 6 CS1 SD SD S 0 1 N N N 4.753 8.123 3.517 -0.666 -1.151 -0.802 SD CS1 7 CS1 CE CE C 0 1 Y N N 5.387 9.532 4.259 -1.917 -0.087 -0.164 CE CS1 8 CS1 C5 C5 C 0 1 Y N N 5.867 10.605 3.510 -1.869 1.275 -0.421 C5 CS1 9 CS1 C4 C4 C 0 1 Y N N 6.411 11.738 4.116 -2.852 2.108 0.080 C4 CS1 10 CS1 C3 C3 C 0 1 Y N N 6.442 11.823 5.498 -3.884 1.588 0.839 C3 CS1 11 CS1 C2 C2 C 0 1 Y N N 5.953 10.764 6.254 -3.940 0.231 1.100 C2 CS1 12 CS1 C1 C1 C 0 1 Y N N 5.418 9.630 5.637 -2.962 -0.613 0.596 C1 CS1 13 CS1 N1 N1 N 0 1 N N N 4.944 8.602 6.378 -3.020 -1.987 0.855 N1 CS1 14 CS1 OXT OXT O 0 1 N Y N 4.337 8.902 0.149 4.701 1.056 0.365 OXT CS1 15 CS1 HXT HXT H 0 1 N Y N 3.397 8.956 0.274 5.312 1.393 1.035 HXT CS1 16 CS1 HA HA H 0 1 N N N 6.303 6.082 0.239 3.239 -0.596 -1.110 HA CS1 17 CS1 H HN1 H 0 1 N N N 6.815 8.657 -1.001 1.470 -1.226 1.158 H CS1 18 CS1 H2 HN2 H 0 1 N Y N 7.584 7.238 -1.251 1.545 -1.994 -0.315 H2 CS1 19 CS1 HB2 HB1 H 0 1 N N N 8.110 7.392 1.269 1.089 0.974 0.380 HB2 CS1 20 CS1 HB3 HB2 H 0 1 N N N 7.070 8.823 1.371 2.164 1.663 -0.861 HB3 CS1 21 CS1 H5 H5 H 0 1 N N N 5.817 10.558 2.432 -1.063 1.685 -1.012 H5 CS1 22 CS1 H4 H4 H 0 1 N N N 6.805 12.542 3.512 -2.812 3.169 -0.120 H4 CS1 23 CS1 H3 H3 H 0 1 N N N 6.841 12.702 5.983 -4.649 2.243 1.228 H3 CS1 24 CS1 HC2 H2 H 0 1 N N N 5.987 10.818 7.332 -4.747 -0.172 1.693 HC2 CS1 25 CS1 HN11 HN11 H 0 0 N N N 4.827 7.797 5.796 -2.332 -2.576 0.505 HN11 CS1 26 CS1 HN12 HN12 H 0 0 N N N 5.592 8.392 7.110 -3.747 -2.351 1.383 HN12 CS1 27 # # 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 CS1 O C DOUB N N 1 CS1 C OXT SING N N 2 CS1 C CA SING N N 3 CS1 CA N SING N N 4 CS1 CA CB SING N N 5 CS1 CA HA SING N N 6 CS1 N H SING N N 7 CS1 N H2 SING N N 8 CS1 CB SG SING N N 9 CS1 CB HB2 SING N N 10 CS1 CB HB3 SING N N 11 CS1 SG SD SING N N 12 CS1 SD CE SING N N 13 CS1 CE C5 SING Y N 14 CS1 CE C1 DOUB Y N 15 CS1 C5 C4 DOUB Y N 16 CS1 C5 H5 SING N N 17 CS1 C4 C3 SING Y N 18 CS1 C4 H4 SING N N 19 CS1 C3 C2 DOUB Y N 20 CS1 C3 H3 SING N N 21 CS1 C2 C1 SING Y N 22 CS1 C2 HC2 SING N N 23 CS1 C1 N1 SING N N 24 CS1 N1 HN11 SING N N 25 CS1 N1 HN12 SING N N 26 CS1 OXT HXT 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 CS1 SMILES ACDLabs 10.04 "O=C(O)C(N)CSSc1ccccc1N" CS1 SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CSSc1ccccc1N)C(O)=O" CS1 SMILES CACTVS 3.341 "N[CH](CSSc1ccccc1N)C(O)=O" CS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)N)SSC[C@@H](C(=O)O)N" CS1 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)N)SSCC(C(=O)O)N" CS1 InChI InChI 1.03 "InChI=1S/C9H12N2O2S2/c10-6-3-1-2-4-8(6)15-14-5-7(11)9(12)13/h1-4,7H,5,10-11H2,(H,12,13)/t7-/m0/s1" CS1 InChIKey InChI 1.03 ZHCKRZMSUKPEHB-ZETCQYMHSA-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 CS1 "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(2-aminophenyl)disulfanyl]-L-alanine" CS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(2-aminophenyl)disulfanyl-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 CS1 "Create component" 2007-02-02 RCSB CS1 "Modify descriptor" 2011-06-04 RCSB CS1 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CS1 _pdbx_chem_comp_synonyms.name "3-[(2-AMINOPHENYL)DITHIO]-L-ALANINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##