data_A1ANE
# 
_chem_comp.id                                    A1ANE 
_chem_comp.name                                  5-phenyl-1,3,4-oxadiazol-2-ol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-15 
_chem_comp.pdbx_modified_date                    2024-04-19 
_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                        162.145 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ANE 
_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        7H4V 
_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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1ANE N1 N1 N 0 1 Y N N N N N 28.097 21.525 18.902 1.209  1.343  -0.002 N1 A1ANE 1  
A1ANE C4 C1 C 0 1 Y N N N N N 31.377 24.892 17.583 -2.859 -1.364 -0.004 C4 A1ANE 2  
A1ANE C5 C2 C 0 1 Y N N N N N 32.235 23.962 17.029 -3.672 -0.245 0.006  C5 A1ANE 3  
A1ANE C6 C3 C 0 1 Y N N N N N 31.887 22.630 17.015 -3.116 1.022  0.012  C6 A1ANE 4  
A1ANE C7 C4 C 0 1 Y N N N N N 30.683 22.218 17.561 -1.745 1.177  0.008  C7 A1ANE 5  
A1ANE N  N2 N 0 1 Y N N N N N 26.868 21.665 19.542 2.473  1.102  -0.008 N  A1ANE 6  
A1ANE C  C5 C 0 1 Y N N N N N 26.635 22.949 19.646 2.670  -0.193 -0.017 C  A1ANE 7  
A1ANE O  O1 O 0 1 N N N N N N 25.653 23.617 20.229 3.869  -0.820 -0.026 O  A1ANE 8  
A1ANE C1 C6 C 0 1 Y N N N N N 28.521 22.718 18.667 0.550  0.210  -0.006 C1 A1ANE 9  
A1ANE C2 C7 C 0 1 Y N N N N N 29.805 23.146 18.118 -0.919 0.052  -0.002 C2 A1ANE 10 
A1ANE C3 C8 C 0 1 Y N N N N N 30.168 24.493 18.123 -1.487 -1.224 -0.003 C3 A1ANE 11 
A1ANE O1 O2 O 0 1 Y N N N N N 27.642 23.666 19.090 1.462  -0.786 -0.016 O1 A1ANE 12 
A1ANE H2 H1 H 0 1 N N N N N N 31.652 25.936 17.595 -3.300 -2.350 -0.008 H2 A1ANE 13 
A1ANE H3 H2 H 0 1 N N N N N N 33.177 24.279 16.607 -4.746 -0.361 0.009  H3 A1ANE 14 
A1ANE H4 H3 H 0 1 N N N N N N 32.555 21.904 16.577 -3.757 1.891  0.020  H4 A1ANE 15 
A1ANE H5 H4 H 0 1 N N N N N N 30.422 21.170 17.555 -1.313 2.166  0.012  H5 A1ANE 16 
A1ANE H  H5 H 0 1 N N N N N N 25.043 23.004 20.623 4.221  -1.008 0.855  H  A1ANE 17 
A1ANE H1 H6 H 0 1 N N N N N N 29.502 25.228 18.551 -0.853 -2.098 -0.011 H1 A1ANE 18 
# 
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 
A1ANE C  O  SING N N 1  
A1ANE C  N  DOUB Y N 2  
A1ANE N  N1 SING Y N 3  
A1ANE N1 C1 DOUB Y N 4  
A1ANE C1 O1 SING Y N 5  
A1ANE O1 C  SING Y N 6  
A1ANE C2 C1 SING N N 7  
A1ANE C2 C3 SING Y N 8  
A1ANE C3 C4 DOUB Y N 9  
A1ANE C4 C5 SING Y N 10 
A1ANE C5 C6 DOUB Y N 11 
A1ANE C6 C7 SING Y N 12 
A1ANE C7 C2 DOUB Y N 13 
A1ANE C4 H2 SING N N 14 
A1ANE C5 H3 SING N N 15 
A1ANE C6 H4 SING N N 16 
A1ANE C7 H5 SING N N 17 
A1ANE O  H  SING N N 18 
A1ANE C3 H1 SING N N 19 
# 
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 
A1ANE SMILES           ACDLabs              12.01 "Oc1nnc(o1)c1ccccc1"                                                
A1ANE InChI            InChI                1.06  "InChI=1S/C8H6N2O2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)" 
A1ANE InChIKey         InChI                1.06  RFJQGIYJJLWZJP-UHFFFAOYSA-N                                         
A1ANE SMILES_CANONICAL CACTVS               3.385 "Oc1oc(nn1)c2ccccc2"                                                
A1ANE SMILES           CACTVS               3.385 "Oc1oc(nn1)c2ccccc2"                                                
A1ANE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nnc(o2)O"                                              
A1ANE SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nnc(o2)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 
A1ANE "SYSTEMATIC NAME" ACDLabs              12.01 5-phenyl-1,3,4-oxadiazol-2-ol 
A1ANE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 5-phenyl-1,3,4-oxadiazol-2-ol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ANE "Create component" 2024-04-15 RCSB 
A1ANE "Initial release"  2024-04-24 RCSB 
# 
