data_CSB # _chem_comp.id CSB _chem_comp.name "CYS BOUND TO LEAD ION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H6 N O2 Pb S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _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 327.350 _chem_comp.one_letter_code C _chem_comp.three_letter_code CSB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 1B6G _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 CSB N N N 0 1 N N N Y Y N 36.630 29.004 32.204 ? ? ? N CSB 1 CSB CA CA C 0 1 N N R Y N N 37.436 29.544 33.307 ? ? ? CA CSB 2 CSB CB CB C 0 1 N N N N N N 37.680 31.055 33.172 ? ? ? CB CSB 3 CSB SG SG S 0 1 N N N N N N 36.152 32.054 33.239 ? ? ? SG CSB 4 CSB PB PB PB 1 0 N N N N N N 34.802 32.151 34.168 ? ? ? PB CSB 5 CSB C C C 0 1 N N N Y N Y 36.791 29.102 34.618 ? ? ? C CSB 6 CSB O O O 0 1 N N N Y N Y 36.035 28.130 34.639 ? ? ? O CSB 7 CSB OXT OXT O 0 1 N Y N Y N Y 37.159 29.746 35.714 ? ? ? OXT CSB 8 CSB H 1HN H 0 1 N N N Y Y N 36.468 28.000 32.293 ? ? ? H CSB 9 CSB H2 2HN H 0 1 N Y N Y Y N 37.046 29.229 31.300 ? ? ? H2 CSB 10 CSB HA HA H 0 1 N N N Y N N 38.470 29.128 33.281 ? ? ? HA CSB 11 CSB HB2 1HB H 0 1 N N N N N N 38.412 31.405 33.936 ? ? ? HB2 CSB 12 CSB HB3 2HB H 0 1 N N N N N N 38.256 31.279 32.244 ? ? ? HB3 CSB 13 CSB HXT HXT H 0 1 N Y N Y N Y 36.757 29.470 36.529 ? ? ? HXT CSB 14 # 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 CSB N CA SING N N 1 CSB N H SING N N 2 CSB N H2 SING N N 3 CSB CA CB SING N N 4 CSB CA C SING N N 5 CSB CA HA SING N N 6 CSB CB SG SING N N 7 CSB CB HB2 SING N N 8 CSB CB HB3 SING N N 9 CSB SG PB SING N N 10 CSB C O DOUB N N 11 CSB C OXT SING N N 12 CSB OXT HXT SING N N 13 # 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 CSB SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CS[Pb+])C(O)=O" CSB SMILES CACTVS 3.341 "N[CH](CS[Pb+])C(O)=O" CSB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)S[Pb+]" CSB SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)S[Pb+]" CSB InChI InChI 1.03 "InChI=1S/C3H7NO2S.Pb.2H/c4-2(1-7)3(5)6;;;/h2,7H,1,4H2,(H,5,6);;;/q;+2;;/p-1/t2-;;;/m0.../s1" CSB InChIKey InChI 1.03 KYXRXTHUWWTZJI-SQGDDOFFSA-M # _pdbx_chem_comp_identifier.comp_id CSB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.5.0 _pdbx_chem_comp_identifier.identifier "[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfanyllead" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CSB "Create component" 1999-07-08 EBI CSB "Modify descriptor" 2011-06-04 RCSB CSB "Modify backbone" 2023-11-03 PDBE #