data_MZF
# 
_chem_comp.id                                    MZF 
_chem_comp.name                                  "(3R)-5-bromo-3-hydroxy-1-[(1,2,4-oxadiazol-3-yl)methyl]-1,3-dihydro-2H-indol-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H8 Br N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-16 
_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                        310.104 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MZF 
_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        7GDS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
MZF N1  N1  N  0 1 Y N N N N N 6.574  0.443  18.028 4.461  0.574  0.362  N1  MZF 1  
MZF C4  C1  C  0 1 Y N N N N N 5.061  2.001  17.897 4.004  2.575  0.744  C4  MZF 2  
MZF C5  C2  C  0 1 Y N N N N N 8.028  -0.906 20.622 0.338  -0.252 -0.535 C5  MZF 3  
MZF C6  C3  C  0 1 Y N N N N N 9.024  -1.870 20.696 -0.452 -1.129 0.197  C6  MZF 4  
MZF C7  C4  C  0 1 Y N N N N N 10.238 -1.563 21.293 -1.785 -0.861 0.417  C7  MZF 5  
MZF C8  C5  C  0 1 Y N N N N N 10.436 -0.282 21.773 -2.350 0.295  -0.095 C8  MZF 6  
MZF C10 C6  C  0 1 Y N N N N N 8.246  0.390  21.080 -0.237 0.909  -1.046 C10 MZF 7  
MZF BR  BR1 BR 0 0 N N N N N N 12.073 0.127  22.650 -4.180 0.668  0.204  BR  MZF 8  
MZF C   C7  C  0 1 N N R N N N 8.519  -3.119 20.037 0.447  -2.272 0.607  C   MZF 9  
MZF O   O1  O  0 1 N N N N N N 8.605  -4.235 20.908 -0.026 -3.503 0.058  O   MZF 10 
MZF C9  C8  C  0 1 Y N N N N N 9.466  0.703  21.659 -1.573 1.176  -0.826 C9  MZF 11 
MZF N   N2  N  0 1 N N N N N N 6.861  -1.473 20.100 1.643  -0.740 -0.626 N   MZF 12 
MZF C1  C9  C  0 1 N N N N N N 7.056  -2.790 19.766 1.794  -1.911 0.018  C1  MZF 13 
MZF O1  O2  O  0 1 N N N N N N 6.200  -3.556 19.370 2.816  -2.558 0.105  O1  MZF 14 
MZF C2  C10 C  0 1 N N N N N N 5.590  -0.773 19.947 2.725  -0.052 -1.333 C2  MZF 15 
MZF C3  C11 C  0 1 Y N N N N N 5.651  0.320  18.932 3.438  0.874  -0.381 C3  MZF 16 
MZF N2  N3  N  0 1 Y N N N N N 4.678  1.282  18.893 3.132  2.162  -0.145 N2  MZF 17 
MZF O2  O3  O  0 1 Y N N N N N 6.175  1.586  17.317 4.801  1.538  1.016  O2  MZF 18 
MZF H1  H1  H  0 1 N N N N N N 4.517  2.872  17.562 4.065  3.563  1.174  H1  MZF 19 
MZF H2  H2  H  0 1 N N N N N N 11.013 -2.310 21.381 -2.388 -1.551 0.988  H2  MZF 20 
MZF H3  H3  H  0 1 N N N N N N 7.476  1.141  20.986 0.363  1.602  -1.618 H3  MZF 21 
MZF H4  H4  H  0 1 N N N N N N 9.050  -3.298 19.090 0.510  -2.339 1.694  H4  MZF 22 
MZF H5  H5  H  0 1 N N N N N N 7.779  -4.704 20.905 0.515  -4.271 0.289  H5  MZF 23 
MZF H6  H6  H  0 1 N N N N N N 9.659  1.703  22.018 -2.013 2.077  -1.226 H6  MZF 24 
MZF H7  H7  H  0 1 N N N N N N 5.310  -0.337 20.917 3.430  -0.786 -1.722 H7  MZF 25 
MZF H8  H8  H  0 1 N N N N N N 4.824  -1.499 19.637 2.310  0.526  -2.159 H8  MZF 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 
MZF O2  C4  SING Y N 1  
MZF O2  N1  SING Y N 2  
MZF C4  N2  DOUB Y N 3  
MZF N1  C3  DOUB Y N 4  
MZF N2  C3  SING Y N 5  
MZF C3  C2  SING N N 6  
MZF O1  C1  DOUB N N 7  
MZF C1  C   SING N N 8  
MZF C1  N   SING N N 9  
MZF C2  N   SING N N 10 
MZF C   C6  SING N N 11 
MZF C   O   SING N N 12 
MZF N   C5  SING N N 13 
MZF C5  C6  DOUB Y N 14 
MZF C5  C10 SING Y N 15 
MZF C6  C7  SING Y N 16 
MZF C10 C9  DOUB Y N 17 
MZF C7  C8  DOUB Y N 18 
MZF C9  C8  SING Y N 19 
MZF C8  BR  SING N N 20 
MZF C4  H1  SING N N 21 
MZF C7  H2  SING N N 22 
MZF C10 H3  SING N N 23 
MZF C   H4  SING N N 24 
MZF O   H5  SING N N 25 
MZF C9  H6  SING N N 26 
MZF C2  H7  SING N N 27 
MZF C2  H8  SING N N 28 
# 
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 
MZF SMILES           ACDLabs              12.01 "Brc1cc2C(O)C(=O)N(Cc3ncon3)c2cc1"                                                                      
MZF InChI            InChI                1.06  "InChI=1S/C11H8BrN3O3/c12-6-1-2-8-7(3-6)10(16)11(17)15(8)4-9-13-5-18-14-9/h1-3,5,10,16H,4H2/t10-/m1/s1" 
MZF InChIKey         InChI                1.06  LYOFEJVGYOXWIE-SNVBAGLBSA-N                                                                             
MZF SMILES_CANONICAL CACTVS               3.385 "O[C@H]1C(=O)N(Cc2nocn2)c3ccc(Br)cc13"                                                                  
MZF SMILES           CACTVS               3.385 "O[CH]1C(=O)N(Cc2nocn2)c3ccc(Br)cc13"                                                                   
MZF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Br)[C@H](C(=O)N2Cc3ncon3)O"                                                                  
MZF SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Br)C(C(=O)N2Cc3ncon3)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 
MZF "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-5-bromo-3-hydroxy-1-[(1,2,4-oxadiazol-3-yl)methyl]-1,3-dihydro-2H-indol-2-one" 
MZF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{R})-5-bromanyl-1-(1,2,4-oxadiazol-3-ylmethyl)-3-oxidanyl-3~{H}-indol-2-one"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MZF "Create component" 2023-08-16 RCSB 
MZF "Initial release"  2023-11-08 RCSB 
MZF "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            MZF 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               C 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
