data_BCX
# 
_chem_comp.id                                    BCX 
_chem_comp.name                                  BETA-3-CYSTEINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H9 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-06-05 
_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                        135.185 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     BCX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
BCX N   N   N 0 1 N N N 1.746  -1.379 -1.805 1.627  -0.573 -1.007 N   BCX 1  
BCX CC  CC  C 0 1 N N N 0.809  0.724  -2.732 0.390  -0.967 -0.341 CC  BCX 2  
BCX CA  CA  C 0 1 N N R 1.372  0.020  -1.493 0.636  -1.897 0.861  CA  BCX 3  
BCX C   C   C 0 1 N N N 0.158  2.091  -2.404 -0.724 -2.223 1.467  C   BCX 4  
BCX O   O   O 0 1 N N N -0.643 2.226  -1.477 -1.254 -1.595 2.374  O   BCX 5  
BCX CB  CB  C 0 1 N N N 2.591  0.755  -0.883 1.574  -1.269 1.907  CB  BCX 6  
BCX SG  SG  S 0 1 N N N 2.767  0.309  0.855  1.886  -2.389 3.311  SG  BCX 7  
BCX OXT OXT O 0 1 N Y N ?      ?      ?      -1.316 -3.286 0.863  OXT BCX 8  
BCX H   H   H 0 1 N N N 1.317  -1.575 -0.923 1.884  0.391  -0.989 H   BCX 9  
BCX H2  HN2 H 0 1 N Y N 2.733  -1.278 -1.680 2.060  -1.230 -1.620 H2  BCX 10 
BCX HC1 1HC H 0 1 N N N 0.008  1.277  -3.244 -0.246 -1.473 -1.077 HC1 BCX 11 
BCX HC2 2HC H 0 1 N N N 0.883  1.544  -3.461 -0.153 -0.069 -0.022 HC2 BCX 12 
BCX HA  HA  H 0 1 N N N 1.403  -0.986 -1.048 1.093  -2.831 0.506  HA  BCX 13 
BCX HB2 1HB H 0 1 N N N 2.439  1.841  -0.965 2.549  -1.035 1.471  HB2 BCX 14 
BCX HB3 2HB H 0 1 N N N 3.502  0.465  -1.428 1.155  -0.337 2.302  HB3 BCX 15 
BCX HG  HG  H 0 1 N N N 4.029  0.202  1.150  1.798  -1.445 4.257  HG  BCX 16 
BCX HXT HXT H 0 1 N Y N -0.449 0.766  -0.337 -2.205 -3.524 1.203  HXT BCX 17 
# 
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 
BCX N   CC  SING N N 1  
BCX N   H   SING N N 2  
BCX N   H2  SING N N 3  
BCX CC  CA  SING N N 4  
BCX CC  HC1 SING N N 5  
BCX CC  HC2 SING N N 6  
BCX CA  C   SING N N 7  
BCX CA  CB  SING N N 8  
BCX CA  HA  SING N N 9  
BCX C   O   DOUB N N 10 
BCX C   OXT SING N N 11 
BCX CB  SG  SING N N 12 
BCX CB  HB2 SING N N 13 
BCX CB  HB3 SING N N 14 
BCX SG  HG  SING N N 15 
BCX OXT HXT SING N N 16 
# 
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 
BCX SMILES           ACDLabs              10.04 "O=C(O)C(CN)CS"                                                           
BCX InChI            InChI                1.02b "InChI=1/C4H9NO2S/c5-1-3(2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1/f/h6H" 
BCX InChIKey         InChI                1.02b FYPWENBLKGNTDQ-KIBXGKIZDR                                                 
BCX SMILES_CANONICAL CACTVS               3.341 "NC[C@@H](CS)C(O)=O"                                                      
BCX SMILES           CACTVS               3.341 "NC[CH](CS)C(O)=O"                                                        
BCX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](CS)C(=O)O)N"                                                    
BCX SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(CS)C(=O)O)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 
BCX "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-3-amino-2-(sulfanylmethyl)propanoic acid"  
BCX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-(aminomethyl)-3-sulfanyl-propanoic acid" 
# 
