data_BB7
# 
_chem_comp.id                                    BB7 
_chem_comp.name                                  "(2Z)-2-amino-4-methoxy-3-sulfanylbut-2-enoic acid" 
_chem_comp.type                                  "PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H9 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-15 
_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                        163.195 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     BB7 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2C77 
_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 
BB7 N   N   N 0 1 N N N Y Y N 5.146 -5.615 33.920 1.744  1.617  0.612  N   BB7 1  
BB7 CA  CA  C 0 1 N N N Y N N 4.965 -4.437 34.581 1.050  0.480  0.145  CA  BB7 2  
BB7 C   C   C 0 1 N N N Y N Y 6.200 -3.579 34.919 1.724  -0.757 0.015  C   BB7 3  
BB7 O   O   O 0 1 N N N Y N Y 6.108 -2.496 35.508 1.830  -1.496 0.976  O   BB7 4  
BB7 CB  CB  C 0 1 N N N N N N 3.640 -4.165 34.864 -0.261 0.573  -0.179 CB  BB7 5  
BB7 SG  SG  S 0 1 N N N N N N 2.649 -5.437 34.275 -1.065 2.140  -0.155 SG  BB7 6  
BB7 CB1 CB1 C 0 1 N N N N N N 3.051 -2.947 35.595 -1.033 -0.664 -0.560 CB1 BB7 7  
BB7 OB2 OB2 O 0 1 N N N N N N 2.877 -3.253 37.005 -2.039 -0.919 0.422  OB2 BB7 8  
BB7 CB3 CB3 C 0 1 N N N N N N 2.370 -2.186 37.853 -2.832 -2.077 0.154  CB3 BB7 9  
BB7 OXT OXT O 0 1 N Y N Y N Y 7.356 -4.126 34.518 2.251  -1.117 -1.175 OXT BB7 10 
BB7 H   HN1 H 0 1 N N N Y Y N 5.190 -5.442 32.936 2.683  1.550  0.844  HN1 BB7 11 
BB7 H2  HN2 H 0 1 N Y N Y Y N 6.000 -6.039 34.223 1.282  2.466  0.697  HN2 BB7 12 
BB7 HXT HXT H 0 1 N Y N Y N Y 8.077 -3.555 34.757 2.692  -1.977 -1.166 HXT BB7 13 
BB7 HG  HG  H 0 1 N Y N N N N 2.398 -5.244 33.014 -2.364 1.755  -0.546 HG  BB7 14 
BB7 H11 H11 H 0 1 N N N N N N 3.736 -2.093 35.490 -1.503 -0.515 -1.532 H11 BB7 15 
BB7 H12 H12 H 0 1 N N N N N N 2.074 -2.698 35.155 -0.353 -1.515 -0.612 H12 BB7 16 
BB7 H31 H31 H 0 1 N N N N N N 2.242 -2.562 38.879 -3.340 -1.957 -0.803 H31 BB7 17 
BB7 H32 H32 H 0 1 N N N N N N 3.084 -1.349 37.856 -2.190 -2.957 0.117  H32 BB7 18 
BB7 H33 H33 H 0 1 N N N N N N 1.400 -1.840 37.466 -3.573 -2.201 0.945  H33 BB7 19 
# 
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 
BB7 N   CA  SING N N 1  
BB7 CA  C   SING N N 2  
BB7 CA  CB  DOUB N N 3  
BB7 C   O   DOUB N N 4  
BB7 C   OXT SING N Z 5  
BB7 CB  SG  SING N N 6  
BB7 CB  CB1 SING N N 7  
BB7 CB1 OB2 SING N N 8  
BB7 OB2 CB3 SING N N 9  
BB7 N   H   SING N N 10 
BB7 N   H2  SING N N 11 
BB7 OXT HXT SING N N 12 
BB7 SG  HG  SING N N 13 
BB7 CB1 H11 SING N N 14 
BB7 CB1 H12 SING N N 15 
BB7 CB3 H31 SING N N 16 
BB7 CB3 H32 SING N N 17 
BB7 CB3 H33 SING N N 18 
# 
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 
BB7 SMILES           ACDLabs              10.04 "O=C(O)/C(N)=C(/S)COC"                                                 
BB7 SMILES_CANONICAL CACTVS               3.352 "COCC(/S)=C(/N)C(O)=O"                                                 
BB7 SMILES           CACTVS               3.352 "COCC(S)=C(N)C(O)=O"                                                   
BB7 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "COC/C(=C(\C(=O)O)/N)/S"                                               
BB7 SMILES           "OpenEye OEToolkits" 1.6.1 "COCC(=C(C(=O)O)N)S"                                                   
BB7 InChI            InChI                1.03  "InChI=1S/C5H9NO3S/c1-9-2-3(10)4(6)5(7)8/h10H,2,6H2,1H3,(H,7,8)/b4-3-" 
BB7 InChIKey         InChI                1.03  JPINPMIDZIQLCC-ARJAWSKDSA-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 
BB7 "SYSTEMATIC NAME" ACDLabs              10.04 "(2Z)-2-amino-4-methoxy-3-sulfanylbut-2-enoic acid" 
BB7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(Z)-2-amino-4-methoxy-3-sulfanyl-but-2-enoic 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 
BB7 "Create component"  2009-01-15 EBI  
BB7 "Modify descriptor" 2011-06-04 RCSB 
BB7 "Modify backbone"   2023-11-03 PDBE 
#