data_BWF
# 
_chem_comp.id                                    BWF 
_chem_comp.name                                  "(2S)-2-[(Z)-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-03-20 
_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                        201.177 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BWF 
_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        6M06 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
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 
BWF C1  C1  C 0 1 N N N N N N 198.483 24.675 110.903 -1.755 1.453  0.083  C1  BWF 1  
BWF O3  O1  O 0 1 N N N N N N 197.743 25.028 111.815 -0.862 2.109  0.583  O3  BWF 2  
BWF N5  N1  N 0 1 N N N N N N 199.173 23.605 110.908 -1.694 0.107  0.102  N5  BWF 3  
BWF C6  C2  C 0 1 N N S N N N 199.109 22.754 112.078 -0.611 -0.694 0.692  C6  BWF 4  
BWF C7  C3  C 0 1 N N N N N N 199.542 21.457 111.461 -0.984 -2.179 0.503  C7  BWF 5  
BWF C8  C4  C 0 1 N N N N N N 200.518 21.821 110.357 -2.524 -2.131 0.321  C8  BWF 6  
BWF C9  C5  C 0 1 N N N N N N 200.070 23.165 109.861 -2.706 -0.807 -0.459 C9  BWF 7  
BWF C10 C6  C 0 1 N N N N N N 200.201 23.211 113.011 0.688  -0.398 -0.013 C10 BWF 8  
BWF O11 O2  O 0 1 N N N N N N 200.488 22.403 114.014 0.766  -0.503 -1.354 O11 BWF 9  
BWF C12 C7  C 0 1 N N N N N N 200.787 24.395 112.621 1.769  -0.027 0.697  C12 BWF 10 
BWF C13 C8  C 0 1 N N N N N N 201.853 25.271 113.102 3.029  0.081  0.062  C13 BWF 11 
BWF O14 O3  O 0 1 N N N N N N 201.791 26.575 113.067 3.158  -0.263 -1.098 O14 BWF 12 
BWF O16 O4  O 0 1 N N N N N N 202.913 24.630 113.406 4.088  0.566  0.743  O16 BWF 13 
BWF H2  H2  H 0 1 N N N N N N 198.118 22.706 112.553 -0.517 -0.465 1.754  H2  BWF 14 
BWF H3  H3  H 0 1 N N N N N N 198.675 20.925 111.044 -0.503 -2.587 -0.386 H3  BWF 15 
BWF H4  H4  H 0 1 N N N N N N 200.035 20.823 112.212 -0.715 -2.760 1.385  H4  BWF 16 
BWF H5  H5  H 0 1 N N N N N N 200.478 21.078 109.547 -2.876 -2.982 -0.262 H5  BWF 17 
BWF H6  H6  H 0 1 N N N N N N 201.543 21.878 110.752 -3.030 -2.085 1.286  H6  BWF 18 
BWF H7  H7  H 0 1 N N N N N N 200.922 23.853 109.753 -3.709 -0.410 -0.304 H7  BWF 19 
BWF H8  H8  H 0 1 N N N N N N 199.545 23.078 108.899 -2.520 -0.965 -1.521 H8  BWF 20 
BWF H9  H9  H 0 1 N N N N N N 201.184 22.782 114.537 1.588  -0.209 -1.770 H9  BWF 21 
BWF H10 H10 H 0 1 N N N N N N 200.338 24.779 111.717 1.675  0.187  1.752  H10 BWF 22 
BWF H11 H11 H 0 1 N N N N N N 203.613 25.245 113.593 4.905  0.603  0.227  H11 BWF 23 
BWF O1  O5  O 0 1 N N N N N N 198.516 25.323 109.686 -2.807 2.071  -0.486 O1  BWF 24 
BWF H1  H1  H 0 1 N N N N N N 197.897 26.044 109.694 -2.806 3.038  -0.476 H1  BWF 25 
# 
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 
BWF C9  C8  SING N N 1  
BWF C9  N5  SING N N 2  
BWF C8  C7  SING N N 3  
BWF C1  N5  SING N N 4  
BWF C1  O3  DOUB N N 5  
BWF N5  C6  SING N N 6  
BWF C7  C6  SING N N 7  
BWF C6  C10 SING N N 8  
BWF C12 C10 DOUB N Z 9  
BWF C12 C13 SING N N 10 
BWF C10 O11 SING N N 11 
BWF O14 C13 DOUB N N 12 
BWF C13 O16 SING N N 13 
BWF C6  H2  SING N N 14 
BWF C7  H3  SING N N 15 
BWF C7  H4  SING N N 16 
BWF C8  H5  SING N N 17 
BWF C8  H6  SING N N 18 
BWF C9  H7  SING N N 19 
BWF C9  H8  SING N N 20 
BWF O11 H9  SING N N 21 
BWF C12 H10 SING N N 22 
BWF O16 H11 SING N N 23 
BWF C1  O1  SING N N 24 
BWF O1  H1  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 
BWF InChI            InChI                1.03  "InChI=1S/C8H11NO5/c10-6(4-7(11)12)5-2-1-3-9(5)8(13)14/h4-5,10H,1-3H2,(H,11,12)(H,13,14)/b6-4-/t5-/m0/s1" 
BWF InChIKey         InChI                1.03  ROSCYVZNGZEOEY-YIWIKUPCSA-N                                                                               
BWF SMILES_CANONICAL CACTVS               3.385 "OC(=O)\C=C(O)\[C@@H]1CCCN1C(O)=O"                                                                        
BWF SMILES           CACTVS               3.385 "OC(=O)C=C(O)[CH]1CCCN1C(O)=O"                                                                            
BWF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C[C@H](N(C1)C(=O)O)/C(=C/C(=O)O)/O"                                                                    
BWF SMILES           "OpenEye OEToolkits" 2.0.7 "C1CC(N(C1)C(=O)O)C(=CC(=O)O)O"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           BWF 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-[(~{Z})-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic 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 
BWF "Create component"              2019-03-20 PDBJ 
BWF "Initial release"               2020-12-30 RCSB 
BWF "Modify formula"                2021-01-05 PDBJ 
BWF "Modify name"                   2021-01-05 PDBJ 
BWF "Modify model coordinates code" 2021-01-05 PDBJ 
BWF "Modify PCM"                    2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            BWF 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
