data_CSJ # _chem_comp.id CSJ _chem_comp.name "S-[(2-aminophenyl)carbonyl]-L-cysteine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H12 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 2009-05-12 _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 240.279 _chem_comp.one_letter_code C _chem_comp.three_letter_code CSJ _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 3H77 _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 CSJ N N N 0 1 N N N -10.470 -3.730 24.950 -3.162 1.589 0.947 N CSJ 1 CSJ CA CA C 0 1 N N R -11.921 -3.559 24.592 -3.137 0.645 -0.178 CA CSJ 2 CSJ C C C 0 1 N N N -12.120 -2.027 24.556 -4.357 -0.237 -0.122 C CSJ 3 CSJ O O O 0 1 N N N -13.172 -1.545 24.167 -4.967 -0.359 0.914 O CSJ 4 CSJ OXT OXT O 0 1 N N N -11.220 -1.100 25.150 -4.767 -0.887 -1.222 OXT CSJ 5 CSJ CB CB C 0 1 N N N -12.898 -4.182 25.535 -1.878 -0.220 -0.090 CB CSJ 6 CSJ SG SG S 0 1 N N N -13.044 -5.937 25.083 -0.412 0.839 -0.158 SG CSJ 7 CSJ CO CO C 0 1 N N N -11.763 -6.828 25.889 0.853 -0.382 -0.040 CO CSJ 8 CSJ O2 O2 O 0 1 N N N -10.864 -6.112 26.651 0.557 -1.558 0.053 O2 CSJ 9 CSJ C1 C1 C 0 1 Y N N -11.705 -8.338 25.590 2.271 0.023 -0.054 C1 CSJ 10 CSJ C2 C2 C 0 1 Y N N -10.527 -9.088 25.667 3.279 -0.931 0.157 C2 CSJ 11 CSJ C3 C3 C 0 1 Y N N -10.534 -10.451 25.324 4.611 -0.538 0.142 C3 CSJ 12 CSJ N2 N2 N 0 1 N N N -9.367 -8.553 26.084 2.947 -2.261 0.382 N2 CSJ 13 CSJ C4 C4 C 0 1 Y N N -11.696 -11.059 24.894 4.939 0.784 -0.081 C4 CSJ 14 CSJ C5 C5 C 0 1 Y N N -12.863 -10.300 24.811 3.946 1.728 -0.290 C5 CSJ 15 CSJ C6 C6 C 0 1 Y N N -12.888 -8.945 25.160 2.620 1.355 -0.284 C6 CSJ 16 CSJ HN HN H 0 1 N N N -9.922 -3.768 24.114 -3.167 1.100 1.829 HN CSJ 17 CSJ HNA HNA H 0 1 N N N -10.171 -2.957 25.509 -2.388 2.234 0.895 HNA CSJ 18 CSJ HA HA H 0 1 N N N -12.125 -4.076 23.643 -3.132 1.199 -1.117 HA CSJ 19 CSJ HOXT HOXT H 0 0 N N N -11.607 -0.232 25.142 -5.555 -1.441 -1.137 HOXT CSJ 20 CSJ HB HB H 0 1 N N N -12.540 -4.085 26.571 -1.883 -0.774 0.849 HB CSJ 21 CSJ HBA HBA H 0 1 N N N -13.875 -3.681 25.468 -1.859 -0.921 -0.925 HBA CSJ 22 CSJ H3 H3 H 0 1 N N N -9.623 -11.027 25.397 5.391 -1.267 0.304 H3 CSJ 23 CSJ HN2 HN2 H 0 1 N N N -8.760 -8.420 25.301 2.023 -2.548 0.313 HN2 CSJ 24 CSJ HN2A HN2A H 0 0 N N N -9.545 -7.671 26.521 3.638 -2.902 0.608 HN2A CSJ 25 CSJ H4 H4 H 0 1 N N N -11.701 -12.105 24.626 5.977 1.086 -0.092 H4 CSJ 26 CSJ H5 H5 H 0 1 N N N -13.772 -10.771 24.468 4.214 2.760 -0.463 H5 CSJ 27 CSJ H6 H6 H 0 1 N N N -13.805 -8.378 25.098 1.850 2.095 -0.448 H6 CSJ 28 # 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 CSJ CA N SING N N 1 CSJ N HN SING N N 2 CSJ N HNA SING N N 3 CSJ C CA SING N N 4 CSJ CA CB SING N N 5 CSJ CA HA SING N N 6 CSJ O C DOUB N N 7 CSJ C OXT SING N N 8 CSJ OXT HOXT SING N N 9 CSJ SG CB SING N N 10 CSJ CB HB SING N N 11 CSJ CB HBA SING N N 12 CSJ SG CO SING N N 13 CSJ C1 CO SING N N 14 CSJ CO O2 DOUB N N 15 CSJ C6 C1 DOUB Y N 16 CSJ C1 C2 SING Y N 17 CSJ C3 C2 DOUB Y N 18 CSJ C2 N2 SING N N 19 CSJ C4 C3 SING Y N 20 CSJ C3 H3 SING N N 21 CSJ N2 HN2 SING N N 22 CSJ N2 HN2A SING N N 23 CSJ C5 C4 DOUB Y N 24 CSJ C4 H4 SING N N 25 CSJ C5 C6 SING Y N 26 CSJ C5 H5 SING N N 27 CSJ C6 H6 SING N N 28 # 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 CSJ SMILES ACDLabs 10.04 "O=C(O)C(N)CSC(=O)c1ccccc1N" CSJ SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CSC(=O)c1ccccc1N)C(O)=O" CSJ SMILES CACTVS 3.341 "N[CH](CSC(=O)c1ccccc1N)C(O)=O" CSJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)SC[C@@H](C(=O)O)N)N" CSJ SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)SCC(C(=O)O)N)N" CSJ InChI InChI 1.03 "InChI=1S/C10H12N2O3S/c11-7-4-2-1-3-6(7)10(15)16-5-8(12)9(13)14/h1-4,8H,5,11-12H2,(H,13,14)/t8-/m0/s1" CSJ InChIKey InChI 1.03 BYVARANRNFXKPH-QMMMGPOBSA-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 CSJ "SYSTEMATIC NAME" ACDLabs 10.04 "S-[(2-aminophenyl)carbonyl]-L-cysteine" CSJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(2-aminophenyl)carbonylsulfanyl-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 CSJ "Create component" 2009-05-12 RCSB CSJ "Modify aromatic_flag" 2011-06-04 RCSB CSJ "Modify descriptor" 2011-06-04 RCSB #