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                    2009-01-07 
_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.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 36.630 29.004 32.204 ? ? ? N   CSB 1  
CSB CA  CA  C  0 1 N N R 37.436 29.544 33.307 ? ? ? CA  CSB 2  
CSB CB  CB  C  0 1 N N N 37.680 31.055 33.172 ? ? ? CB  CSB 3  
CSB SG  SG  S  0 1 N N N 36.152 32.054 33.239 ? ? ? SG  CSB 4  
CSB PB  PB  PB 1 0 N N N 34.802 32.151 34.168 ? ? ? PB  CSB 5  
CSB C   C   C  0 1 N N N 36.791 29.102 34.618 ? ? ? C   CSB 6  
CSB O   O   O  0 1 N N N 36.035 28.130 34.639 ? ? ? O   CSB 7  
CSB OXT OXT O  0 1 N Y N 37.159 29.746 35.714 ? ? ? OXT CSB 8  
CSB H   1HN H  0 1 N N N 36.468 28.000 32.293 ? ? ? H   CSB 9  
CSB H2  2HN H  0 1 N Y N 37.046 29.229 31.300 ? ? ? H2  CSB 10 
CSB HA  HA  H  0 1 N N N 38.470 29.128 33.281 ? ? ? HA  CSB 11 
CSB HB2 1HB H  0 1 N N N 38.412 31.405 33.936 ? ? ? HB2 CSB 12 
CSB HB3 2HB H  0 1 N N N 38.256 31.279 32.244 ? ? ? HB3 CSB 13 
CSB HXT HXT H  0 1 N Y N 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 InChI            InChI                1.02b "InChI=1/C3H7NO2S.Pb.2H/c4-2(1-7)3(5)6;;;/h2,7H,1,4H2,(H,5,6);;;/q;+2;;/p-1/t2-;;;/m0.../s1/fC3H6NO2S.Pb.2H/h7h,5H;;;/q-1;m;;/rC3H8NO2PbS/c4-2(1-8-7)3(5)6/h2H,1,4,7H2,(H,5,6)/q+1/t2-/m0/s1/f/h5H" 
CSB InChIKey         InChI                1.02b KYXRXTHUWWTZJI-OLKFVWKJDS                                                                                                                                                                           
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+]"                                                                                                                                                                               
# 
_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" 
# 
