data_S2C
# 
_chem_comp.id                                    S2C 
_chem_comp.name                                  S-2-(BORONOETHYL)-L-CYSTEINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H13 B N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2000-12-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        210.036 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S2C 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        1HQ5 
_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 
S2C OXT OXT O 0  1 N N N 67.437 9.833  27.973 -1.466 0.688  4.464  OXT S2C 1  
S2C N   N   N 0  1 N N N 64.952 9.663  30.693 1.714  -0.256 2.993  N   S2C 2  
S2C CA  CA  C 0  1 N N R 65.666 10.267 29.536 0.392  0.371  2.870  CA  S2C 3  
S2C C   C   C 0  1 N N N 66.892 9.397  29.111 -0.497 -0.108 3.988  C   S2C 4  
S2C O   O   O 0  1 N N N 67.329 8.430  29.698 -0.338 -1.211 4.455  O   S2C 5  
S2C CB  CB  C 0  1 N N N 66.030 11.669 29.994 -0.229 -0.009 1.524  CB  S2C 6  
S2C SG  SG  S 0  1 N N N 65.375 12.884 28.859 0.841  0.568  0.179  SG  S2C 7  
S2C CD  CD  C 0  1 N N N 65.829 14.325 29.813 -0.115 -0.003 -1.252 CD  S2C 8  
S2C CE  CE  C 0  1 N N N 66.016 15.501 28.876 0.614  0.382  -2.540 CE  S2C 9  
S2C B   B   B -1 1 N N N 66.277 16.857 29.575 -0.227 -0.121 -3.800 B   S2C 10 
S2C O1  O1  O 0  1 N N N 67.674 17.181 29.681 0.424  0.223  -4.951 O1  S2C 11 
S2C O2  O2  O 0  1 N N N 65.658 17.906 28.824 -0.364 -1.480 -3.743 O2  S2C 12 
S2C O3  O3  O 0  1 N N N 65.712 16.898 30.924 -1.463 0.462  -3.784 O3  S2C 13 
S2C HXT HXT H 0  1 N N N 68.182 9.304  27.714 -2.037 0.381  5.181  HXT S2C 14 
S2C H   H   H 0  1 N N N 64.151 10.231 30.970 1.569  -1.252 2.934  H   S2C 15 
S2C HN2 HN2 H 0  1 N N N 65.582 9.495  31.477 2.239  0.009  2.173  HN2 S2C 16 
S2C HA  HA  H 0  1 N N N 65.043 10.312 28.612 0.496  1.454  2.928  HA  S2C 17 
S2C HB1 1HB H 0  1 N N N 65.703 11.861 31.042 -0.334 -1.092 1.466  HB1 S2C 18 
S2C HB2 2HB H 0  1 N N N 67.129 11.786 30.139 -1.210 0.456  1.433  HB2 S2C 19 
S2C HD1 1HD H 0  1 N N N 65.097 14.542 30.626 -0.224 -1.087 -1.206 HD1 S2C 20 
S2C HD2 2HD H 0  1 N N N 66.724 14.145 30.452 -1.100 0.461  -1.239 HD2 S2C 21 
S2C HE1 1HE H 0  1 N N N 66.826 15.283 28.141 0.723  1.465  -2.585 HE1 S2C 22 
S2C HE2 2HE H 0  1 N N N 65.145 15.585 28.184 1.600  -0.082 -2.552 HE2 S2C 23 
S2C HO1 HO1 H 0  1 N N N 67.834 18.013 30.110 -0.115 -0.098 -5.685 HO1 S2C 24 
S2C HO2 HO2 H 0  1 N N N 65.818 18.738 29.253 0.528  -1.851 -3.756 HO2 S2C 25 
S2C HO3 HO3 H 0  1 N N N 65.872 17.730 31.353 -1.322 1.417  -3.826 HO3 S2C 26 
# 
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 
S2C OXT C   SING N N 1  
S2C OXT HXT SING N N 2  
S2C N   CA  SING N N 3  
S2C N   H   SING N N 4  
S2C N   HN2 SING N N 5  
S2C CA  C   SING N N 6  
S2C CA  CB  SING N N 7  
S2C CA  HA  SING N N 8  
S2C C   O   DOUB N N 9  
S2C CB  SG  SING N N 10 
S2C CB  HB1 SING N N 11 
S2C CB  HB2 SING N N 12 
S2C SG  CD  SING N N 13 
S2C CD  CE  SING N N 14 
S2C CD  HD1 SING N N 15 
S2C CD  HD2 SING N N 16 
S2C CE  B   SING N N 17 
S2C CE  HE1 SING N N 18 
S2C CE  HE2 SING N N 19 
S2C B   O1  SING N N 20 
S2C B   O2  SING N N 21 
S2C B   O3  SING N N 22 
S2C O1  HO1 SING N N 23 
S2C O2  HO2 SING N N 24 
S2C O3  HO3 SING N N 25 
# 
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 
S2C SMILES           ACDLabs              10.04 O=C(O)C(N)CSCC[B-](O)(O)O                                                                       
S2C InChI            InChI                1.02b InChI=1/C5H13BNO5S/c7-4(5(8)9)3-13-2-1-6(10,11)12/h4,10-12H,1-3,7H2,(H,8,9)/q-1/t4-/m0/s1/f/h8H 
S2C InChIKey         InChI                1.02b XLVRIIJULVQAMP-PLBDYLFSDK                                                                       
S2C SMILES_CANONICAL CACTVS               3.341 N[C@@H](CSCC[B-](O)(O)O)C(O)=O                                                                  
S2C SMILES           CACTVS               3.341 N[CH](CSCC[B-](O)(O)O)C(O)=O                                                                    
S2C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [B-](CCSC[C@@H](C(=O)O)N)(O)(O)O                                                                
S2C SMILES           "OpenEye OEToolkits" 1.5.0 [B-](CCSCC(C(=O)O)N)(O)(O)O                                                                     
# 
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 
S2C "SYSTEMATIC NAME" ACDLabs              10.04 (2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}ethyl)(trihydroxy)borate(1-) 
S2C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfanylethyl-trihydroxy-boron  
# 
