data_K6U
# 
_chem_comp.id                                    K6U 
_chem_comp.name                                  "(2M)-2-(2-methoxyphenyl)-1,3,4-oxadiazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-10 
_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                        176.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K6U 
_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        7GA9 
_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_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 
K6U N1 N1 N 0 1 Y N N N N N 10.828 -41.011 -10.877 -1.769 -0.934 0.003  N1 K6U 1  
K6U C4 C1 C 0 1 Y N N N N N 14.378 -38.607 -13.765 2.935  1.134  0.002  C4 K6U 2  
K6U C5 C2 C 0 1 Y N N N N N 14.142 -38.560 -12.411 2.012  2.165  -0.001 C5 K6U 3  
K6U C6 C3 C 0 1 Y N N N N N 13.056 -39.220 -11.880 0.660  1.888  -0.001 C6 K6U 4  
K6U C7 C4 C 0 1 Y N N N N N 12.187 -39.947 -12.693 0.222  0.564  0.002  C7 K6U 5  
K6U C8 C5 C 0 1 Y N N N N N 11.034 -40.609 -12.084 -1.224 0.260  0.001  C8 K6U 6  
K6U C1 C6 C 0 1 N N N N N N 10.748 -40.056 -15.808 1.757  -2.777 -0.005 C1 K6U 7  
K6U C2 C7 C 0 1 Y N N N N N 12.424 -39.966 -14.077 1.160  -0.477 0.004  C2 K6U 8  
K6U C3 C8 C 0 1 Y N N N N N 13.535 -39.308 -14.599 2.513  -0.182 -0.001 C3 K6U 9  
K6U C9 C9 C 0 1 Y N N N N N 9.031  -41.441 -12.019 -3.371 0.447  -0.002 C9 K6U 10 
K6U N2 N2 N 0 1 Y N N N N N 9.520  -41.556 -10.856 -3.050 -0.816 0.001  N2 K6U 11 
K6U O1 O1 O 0 1 N N N N N N 11.555 -40.705 -14.833 0.743  -1.770 0.002  O1 K6U 12 
K6U O2 O2 O 0 1 Y N N N N N 9.923  -40.847 -12.847 -2.230 1.158  -0.002 O2 K6U 13 
K6U H5 H1 H 0 1 N N N N N N 15.232 -38.090 -14.178 3.991  1.360  0.001  H5 K6U 14 
K6U H6 H2 H 0 1 N N N N N N 14.807 -38.006 -11.765 2.350  3.191  -0.003 H6 K6U 15 
K6U H7 H3 H 0 1 N N N N N N 12.874 -39.174 -10.816 -0.057 2.695  -0.003 H7 K6U 16 
K6U H3 H4 H 0 1 N N N N N N 10.116 -40.800 -16.316 2.373  -2.666 -0.898 H3 K6U 17 
K6U H2 H5 H 0 1 N N N N N N 10.110 -39.307 -15.316 2.381  -2.672 0.882  H2 K6U 18 
K6U H1 H6 H 0 1 N N N N N N 11.394 -39.559 -16.546 1.290  -3.762 -0.006 H1 K6U 19 
K6U H4 H7 H 0 1 N N N N N N 13.736 -39.347 -15.659 3.239  -0.981 0.001  H4 K6U 20 
K6U H8 H8 H 0 1 N N N N N N 8.044  -41.770 -12.309 -4.373 0.851  -0.004 H8 K6U 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 
K6U C1 O1 SING N N 1  
K6U O1 C2 SING N N 2  
K6U C2 C3 DOUB Y N 3  
K6U C3 C4 SING Y N 4  
K6U C4 C5 DOUB Y N 5  
K6U C5 C6 SING Y N 6  
K6U C6 C7 DOUB Y N 7  
K6U C7 C8 SING N N 8  
K6U C8 N1 DOUB Y N 9  
K6U N1 N2 SING Y N 10 
K6U N2 C9 DOUB Y N 11 
K6U C9 O2 SING Y N 12 
K6U C2 C7 SING Y N 13 
K6U C8 O2 SING Y N 14 
K6U C4 H5 SING N N 15 
K6U C5 H6 SING N N 16 
K6U C6 H7 SING N N 17 
K6U C1 H3 SING N N 18 
K6U C1 H2 SING N N 19 
K6U C1 H1 SING N N 20 
K6U C3 H4 SING N N 21 
K6U C9 H8 SING N N 22 
# 
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 
K6U SMILES           ACDLabs              12.01 COc1ccccc1c1nnco1                                                
K6U InChI            InChI                1.06  "InChI=1S/C9H8N2O2/c1-12-8-5-3-2-4-7(8)9-11-10-6-13-9/h2-6H,1H3" 
K6U InChIKey         InChI                1.06  CMZBFAJLBDAJMC-UHFFFAOYSA-N                                      
K6U SMILES_CANONICAL CACTVS               3.385 COc1ccccc1c2ocnn2                                                
K6U SMILES           CACTVS               3.385 COc1ccccc1c2ocnn2                                                
K6U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 COc1ccccc1c2nnco2                                                
K6U SMILES           "OpenEye OEToolkits" 2.0.7 COc1ccccc1c2nnco2                                                
# 
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 
K6U "SYSTEMATIC NAME" ACDLabs              12.01 "(2M)-2-(2-methoxyphenyl)-1,3,4-oxadiazole" 
K6U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(2-methoxyphenyl)-1,3,4-oxadiazole"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
K6U "Create component" 2023-08-10 RCSB 
K6U "Initial release"  2024-04-24 RCSB 
# 
