data_0A8 # _chem_comp.id 0A8 _chem_comp.name "S-[(2-chloroethyl)carbamoyl]-L-cysteine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H11 Cl N2 O3 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 226.681 _chem_comp.one_letter_code C _chem_comp.three_letter_code 0A8 _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 1GRG _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 0A8 N N N 0 1 N N N 61.770 47.878 16.728 3.487 1.636 -0.563 N 0A8 1 0A8 CA CA C 0 1 N N R 62.766 46.855 16.470 3.341 0.453 0.296 CA 0A8 2 0A8 C C C 0 1 N N N 62.510 45.929 15.276 4.430 -0.538 -0.025 C 0A8 3 0A8 O O O 0 1 N N N 63.403 45.611 14.497 5.010 -0.477 -1.082 O 0A8 4 0A8 CB CB C 0 1 N N N 63.158 46.062 17.749 1.975 -0.192 0.048 CB 0A8 5 0A8 SG SG S 0 1 N N N 61.901 44.701 18.183 0.667 0.999 0.433 SG 0A8 6 0A8 C1 C1 C 0 1 N N N 62.896 43.315 17.655 -0.753 0.021 0.069 C1 0A8 7 0A8 O1 O1 O 0 1 N N N 64.048 43.518 17.177 -0.620 -1.123 -0.323 O1 0A8 8 0A8 N1 N1 N 0 1 N N N 62.319 42.172 17.888 -1.987 0.541 0.224 N1 0A8 9 0A8 C2 C2 C 0 1 N N N 62.953 40.919 17.542 -3.167 -0.272 -0.079 C2 0A8 10 0A8 C3 C3 C 0 1 N N N 62.673 40.575 16.105 -4.432 0.550 0.180 C3 0A8 11 0A8 CL1 CL1 CL 0 0 N N N 62.479 38.780 15.952 -5.885 -0.451 -0.192 CL1 0A8 12 0A8 OXT OXT O 0 1 N Y N 61.282 45.515 15.105 4.754 -1.490 0.865 OXT 0A8 13 0A8 HN1 1HN H 0 1 N N N 61.541 47.883 17.701 4.353 2.116 -0.371 HN1 0A8 14 0A8 HN2 2HN H 0 1 N N N 62.135 48.772 16.467 3.420 1.385 -1.538 HN2 0A8 15 0A8 HA HA H 0 1 N N N 63.636 47.447 16.150 3.417 0.751 1.342 HA 0A8 16 0A8 HBC1 1HBC H 0 0 N N N 64.137 45.590 17.579 1.899 -0.490 -0.998 HBC1 0A8 17 0A8 HBC2 2HBC H 0 0 N N N 63.184 46.773 18.588 1.867 -1.069 0.685 HBC2 0A8 18 0A8 HXT HXT H 0 1 N Y N 61.236 44.971 14.327 5.459 -2.103 0.615 HXT 0A8 19 0A8 H1 H1 H 0 1 N N N 61.416 42.160 18.317 -2.093 1.453 0.536 H1 0A8 20 0A8 H2C1 1H2C H 0 0 N N N 64.039 41.010 17.688 -3.140 -0.577 -1.125 H2C1 0A8 21 0A8 H2C2 2H2C H 0 0 N N N 62.552 40.123 18.187 -3.172 -1.156 0.558 H2C2 0A8 22 0A8 H3C1 1H3C H 0 0 N N N 61.749 41.075 15.779 -4.459 0.855 1.226 H3C1 0A8 23 0A8 H3C2 2H3C H 0 0 N N N 63.508 40.912 15.474 -4.427 1.434 -0.457 H3C2 0A8 24 # 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 0A8 N CA SING N N 1 0A8 N HN1 SING N N 2 0A8 N HN2 SING N N 3 0A8 CA C SING N N 4 0A8 CA CB SING N N 5 0A8 CA HA SING N N 6 0A8 C O DOUB N N 7 0A8 C OXT SING N N 8 0A8 CB SG SING N N 9 0A8 CB HBC1 SING N N 10 0A8 CB HBC2 SING N N 11 0A8 SG C1 SING N N 12 0A8 C1 O1 DOUB N N 13 0A8 C1 N1 SING N N 14 0A8 N1 C2 SING N N 15 0A8 N1 H1 SING N N 16 0A8 C2 C3 SING N N 17 0A8 C2 H2C1 SING N N 18 0A8 C2 H2C2 SING N N 19 0A8 C3 CL1 SING N N 20 0A8 C3 H3C1 SING N N 21 0A8 C3 H3C2 SING N N 22 0A8 OXT HXT SING N N 23 # 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 0A8 SMILES ACDLabs 10.04 "O=C(O)C(N)CSC(=O)NCCCl" 0A8 SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CSC(=O)NCCCl)C(O)=O" 0A8 SMILES CACTVS 3.341 "N[CH](CSC(=O)NCCCl)C(O)=O" 0A8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCl)NC(=O)SC[C@@H](C(=O)O)N" 0A8 SMILES "OpenEye OEToolkits" 1.5.0 "C(CCl)NC(=O)SCC(C(=O)O)N" 0A8 InChI InChI 1.03 "InChI=1S/C6H11ClN2O3S/c7-1-2-9-6(12)13-3-4(8)5(10)11/h4H,1-3,8H2,(H,9,12)(H,10,11)/t4-/m0/s1" 0A8 InChIKey InChI 1.03 JFWAKRSZKNRPNA-BYPYZUCNSA-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 0A8 "SYSTEMATIC NAME" ACDLabs 10.04 "S-[(2-chloroethyl)carbamoyl]-L-cysteine" 0A8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(2-chloroethylcarbamoylsulfanyl)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 0A8 "Create component" 2007-11-09 RCSB 0A8 "Modify descriptor" 2011-06-04 RCSB #