data_CGV
# 
_chem_comp.id                                    CGV 
_chem_comp.name                                  "S-[(R)-carboxy(hydroxy)methyl]-L-cysteine" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H9 N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-01-22 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        195.194 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CGV 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4OGF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              N 
# 
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 
CGV N   N   N 0 1 N N N N N N 29.651 -28.719 -18.674 -2.111 1.800  -0.150 N   CGV 1  
CGV CA  CA  C 0 1 N N R N N N 30.413 -28.262 -19.834 -2.117 0.364  -0.459 CA  CGV 2  
CGV CB  CB  C 0 1 N N N N N N 29.440 -27.945 -20.977 -0.905 -0.303 0.195  CB  CGV 3  
CGV C   C   C 0 1 N N N N N N 31.298 -27.054 -19.503 -3.382 -0.259 0.072  C   CGV 4  
CGV O   O   O 0 1 N N N N N N 32.370 -27.216 -18.917 -4.012 0.300  0.938  O   CGV 5  
CGV SG  SG  S 0 1 N N N N N N 30.243 -27.930 -22.617 0.617  0.447  -0.445 SG  CGV 6  
CGV OZ2 OZ2 O 0 1 N N N N N N 30.396 -24.643 -23.874 4.376  -0.517 0.193  OZ2 CGV 7  
CGV CE1 CE1 C 0 1 N N N N N N 30.219 -25.820 -24.251 3.248  0.210  0.195  CE1 CGV 8  
CGV OZ3 OZ3 O 0 1 N N N N N N 30.794 -26.379 -25.211 3.297  1.402  0.006  OZ3 CGV 9  
CGV CD1 CD1 C 0 1 N N R N N N 29.299 -26.689 -23.401 1.919  -0.461 0.433  CD1 CGV 10 
CGV OD2 OD2 O 0 1 N N N N N N 28.652 -25.886 -22.415 1.971  -1.805 -0.050 OD2 CGV 11 
CGV H   H1  H 0 1 N N N N N N 30.278 -28.928 -17.924 -2.865 2.275  -0.623 H1  CGV 12 
CGV H2  H2  H 0 1 N Y N N N N 29.017 -28.001 -18.388 -2.154 1.956  0.846  H2  CGV 13 
CGV H4  H4  H 0 1 N N N N N N 31.070 -29.078 -20.169 -2.069 0.225  -1.539 H4  CGV 14 
CGV H5  H5  H 0 1 N N N N N N 28.997 -26.955 -20.795 -0.953 -0.164 1.275  H5  CGV 15 
CGV H6  H6  H 0 1 N N N N N N 28.646 -28.707 -20.983 -0.910 -1.369 -0.035 H6  CGV 16 
CGV H8  H8  H 0 1 N N N N N N 31.042 -24.225 -24.431 5.204  -0.043 0.036  H8  CGV 17 
CGV H9  H9  H 0 1 N N N N N N 28.566 -27.196 -24.045 1.702  -0.467 1.501  H9  CGV 18 
CGV H10 H10 H 0 1 N N N N N N 28.080 -26.431 -21.888 2.162  -1.877 -0.995 H10 CGV 19 
CGV OXT OXT O 0 1 N Y N N N N ?      ?       ?       -3.808 -1.434 -0.417 OXT CGV 20 
CGV H3  H3  H 0 1 N Y N N N N ?      ?       ?       -4.624 -1.794 -0.045 H3  CGV 21 
# 
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 
CGV OZ3 CE1 DOUB N N 1  
CGV CE1 OZ2 SING N N 2  
CGV CE1 CD1 SING N N 3  
CGV CD1 SG  SING N N 4  
CGV CD1 OD2 SING N N 5  
CGV SG  CB  SING N N 6  
CGV CB  CA  SING N N 7  
CGV CA  C   SING N N 8  
CGV CA  N   SING N N 9  
CGV C   O   DOUB N N 10 
CGV N   H   SING N N 11 
CGV N   H2  SING N N 12 
CGV CA  H4  SING N N 13 
CGV CB  H5  SING N N 14 
CGV CB  H6  SING N N 15 
CGV OZ2 H8  SING N N 16 
CGV CD1 H9  SING N N 17 
CGV OD2 H10 SING N N 18 
CGV C   OXT SING N N 19 
CGV OXT H3  SING N N 20 
# 
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 
CGV SMILES           ACDLabs              12.01 "O=C(O)C(O)SCC(C(=O)O)N"                                                                    
CGV InChI            InChI                1.03  "InChI=1S/C5H9NO5S/c6-2(3(7)8)1-12-5(11)4(9)10/h2,5,11H,1,6H2,(H,7,8)(H,9,10)/t2-,5+/m0/s1" 
CGV InChIKey         InChI                1.03  ROTCVIARKSMYOM-JLAZNSOCSA-N                                                                 
CGV SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CS[C@@H](O)C(O)=O)C(O)=O"                                                          
CGV SMILES           CACTVS               3.385 "N[CH](CS[CH](O)C(O)=O)C(O)=O"                                                              
CGV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H](C(=O)O)N)S[C@H](C(=O)O)O"                                                         
CGV SMILES           "OpenEye OEToolkits" 1.7.6 "C(C(C(=O)O)N)SC(C(=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 
CGV "SYSTEMATIC NAME" ACDLabs              12.01 "S-[(R)-carboxy(hydroxy)methyl]-L-cysteine"                                             
CGV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-azanyl-3-[(1R)-1,2-bis(oxidanyl)-2-oxidanylidene-ethyl]sulfanyl-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 
CGV "Create component" 2014-01-22 RCSB 
CGV "Initial release"  2014-10-15 RCSB 
CGV "Modify PCM"       2024-09-27 PDBE 
# 
