data_DC2 # _chem_comp.id DC2 _chem_comp.name "N-acetyl-S-[(1S)-1,2-dichloroethyl]-L-cysteine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H11 Cl2 N 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 2010-06-16 _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 260.138 _chem_comp.one_letter_code C _chem_comp.three_letter_code DC2 _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 3NH8 _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 DC2 O1 O1 O 0 1 N N N -10.303 -33.770 -9.575 -3.307 1.767 -0.314 O1 DC2 1 DC2 CL1 CL1 CL 0 0 N N N -6.424 -30.450 -8.126 2.562 1.280 -1.037 CL1 DC2 2 DC2 C2 C2 C 0 1 N N N -10.652 -34.280 -8.476 -2.266 1.672 0.293 C2 DC2 3 DC2 CL2 CL2 CL 0 0 N N N -6.834 -34.687 -6.994 3.448 -0.539 1.464 CL2 DC2 4 DC2 C4 C4 C 0 1 N N R -11.221 -33.356 -7.392 -1.507 0.370 0.288 C4 DC2 5 DC2 N N N 0 1 N N N -12.060 -34.119 -6.471 -2.233 -0.615 -0.518 N DC2 6 DC2 C6 C6 C 0 1 N N N -12.867 -35.053 -7.219 -3.222 -1.343 0.038 C6 DC2 7 DC2 O7 O7 O 0 1 N N N -13.572 -34.604 -8.351 -3.511 -1.182 1.204 O7 DC2 8 DC2 C8 C8 C 0 1 N N N -13.025 -36.478 -6.734 -3.969 -2.356 -0.791 C8 DC2 9 DC2 C9 C9 C 0 1 N N N -10.163 -32.663 -6.508 -0.117 0.592 -0.310 C9 DC2 10 DC2 S10 S10 S 0 1 N N N -8.933 -31.439 -7.169 0.797 -0.975 -0.317 S10 DC2 11 DC2 C11 C11 C 0 1 N N S -7.372 -31.998 -8.021 2.391 -0.514 -1.048 C11 DC2 12 DC2 C12 C12 C 0 1 N N N -6.357 -33.002 -7.392 3.526 -1.140 -0.234 C12 DC2 13 DC2 OXT OXT O 0 1 N Y N -10.586 -35.488 -8.189 -1.783 2.727 0.968 OXT DC2 14 DC2 H4 H4 H 0 1 N N N -11.770 -32.588 -7.957 -1.409 0.002 1.309 H4 DC2 15 DC2 H2 H2 H 0 1 N Y N -12.073 -34.011 -5.477 -2.002 -0.743 -1.451 H2 DC2 16 DC2 H8 H8 H 0 1 N N N -13.729 -37.013 -7.389 -3.468 -3.322 -0.723 H8 DC2 17 DC2 H8A H8A H 0 1 N N N -12.048 -36.983 -6.756 -4.989 -2.449 -0.419 H8A DC2 18 DC2 H8B H8B H 0 1 N N N -13.413 -36.474 -5.705 -3.990 -2.030 -1.831 H8B DC2 19 DC2 H9 H9 H 0 1 N N N -10.738 -32.112 -5.750 -0.215 0.960 -1.332 H9 DC2 20 DC2 H9A H9A H 0 1 N N N -9.558 -33.481 -6.089 0.423 1.325 0.289 H9A DC2 21 DC2 H11 H11 H 0 1 N N N -7.738 -32.553 -8.898 2.438 -0.877 -2.075 H11 DC2 22 DC2 H12 H12 H 0 1 N N N -6.042 -32.549 -6.440 4.484 -0.863 -0.674 H12 DC2 23 DC2 H12A H12A H 0 0 N N N -5.536 -33.089 -8.119 3.422 -2.225 -0.241 H12A DC2 24 DC2 HOXT HOXT H 0 0 N Y N -10.231 -35.970 -8.927 -2.303 3.542 0.939 HOXT DC2 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 DC2 O1 C2 DOUB N N 1 DC2 CL1 C11 SING N N 2 DC2 C2 OXT SING N N 3 DC2 C2 C4 SING N N 4 DC2 C12 CL2 SING N N 5 DC2 C4 C9 SING N N 6 DC2 C4 N SING N N 7 DC2 C4 H4 SING N N 8 DC2 C6 N SING N N 9 DC2 N H2 SING N N 10 DC2 O7 C6 DOUB N N 11 DC2 C6 C8 SING N N 12 DC2 C8 H8 SING N N 13 DC2 C8 H8A SING N N 14 DC2 C8 H8B SING N N 15 DC2 S10 C9 SING N N 16 DC2 C9 H9 SING N N 17 DC2 C9 H9A SING N N 18 DC2 C11 S10 SING N N 19 DC2 C11 C12 SING N N 20 DC2 C11 H11 SING N N 21 DC2 C12 H12 SING N N 22 DC2 C12 H12A SING N N 23 DC2 OXT HOXT 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 DC2 SMILES ACDLabs 12.01 "O=C(NC(C(=O)O)CSC(Cl)CCl)C" DC2 SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@@H](CS[C@@H](Cl)CCl)C(O)=O" DC2 SMILES CACTVS 3.370 "CC(=O)N[CH](CS[CH](Cl)CCl)C(O)=O" DC2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)N[C@@H](CS[C@H](CCl)Cl)C(=O)O" DC2 SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)NC(CSC(CCl)Cl)C(=O)O" DC2 InChI InChI 1.03 "InChI=1S/C7H11Cl2NO3S/c1-4(11)10-5(7(12)13)3-14-6(9)2-8/h5-6H,2-3H2,1H3,(H,10,11)(H,12,13)/t5-,6+/m0/s1" DC2 InChIKey InChI 1.03 IORNBBWVBAMRIG-NTSWFWBYSA-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 DC2 "SYSTEMATIC NAME" ACDLabs 12.01 "N-acetyl-S-[(1S)-1,2-dichloroethyl]-L-cysteine" DC2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-acetamido-3-[(1S)-1,2-dichloroethyl]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 DC2 "Create component" 2010-06-16 RCSB DC2 "Modify descriptor" 2011-06-04 RCSB #