data_WIK
# 
_chem_comp.id                                    WIK 
_chem_comp.name                                  "(5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-13 
_chem_comp.pdbx_modified_date                    2023-03-03 
_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                        236.272 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WIK 
_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        8EGF 
_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.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 
WIK C4   C1  C 0 1 Y N N 107.391 44.364 25.585 1.497  1.598  -0.822 C4   WIK 1  
WIK C7   C2  C 0 1 Y N N 107.602 45.866 27.883 2.554  -0.282 0.921  C7   WIK 2  
WIK C6   C3  C 0 1 Y N N 108.746 45.460 27.214 1.197  -0.031 0.931  C6   WIK 3  
WIK C9   C4  C 0 1 Y N N 110.219 44.529 24.145 -1.263 2.496  0.138  C9   WIK 4  
WIK C13  C5  C 0 1 Y N N 110.703 43.130 26.048 -1.717 0.126  -0.006 C13  WIK 5  
WIK C8   C6  C 0 1 Y N N 109.886 44.101 25.433 -0.798 1.187  0.064  C8   WIK 6  
WIK C1   C7  C 0 1 N N N 105.100 45.880 28.213 4.861  0.123  0.041  C1   WIK 7  
WIK C2   C8  C 0 1 Y N N 106.338 45.509 27.434 3.380  0.401  0.047  C2   WIK 8  
WIK C3   C9  C 0 1 Y N N 106.254 44.767 26.265 2.852  1.339  -0.822 C3   WIK 9  
WIK C5   C10 C 0 1 Y N N 108.664 44.673 26.067 0.659  0.913  0.058  C5   WIK 10 
WIK C10  C11 C 0 1 Y N N 111.308 43.993 23.476 -2.621 2.747  0.148  C10  WIK 11 
WIK C11  C12 C 0 1 Y N N 112.084 43.027 24.076 -3.527 1.702  0.085  C11  WIK 12 
WIK C12  C13 C 0 1 Y N N 111.797 42.602 25.362 -3.084 0.397  0.012  C12  WIK 13 
WIK C14  C14 C 0 1 Y N N 110.497 42.678 27.437 -1.237 -1.270 -0.085 C14  WIK 14 
WIK N15  N1  N 0 1 Y N N 111.443 42.663 28.381 -2.006 -2.385 -0.162 N15  WIK 15 
WIK N16  N2  N 0 1 Y N N 110.921 42.158 29.519 -1.098 -3.457 -0.217 N16  WIK 16 
WIK N17  N3  N 0 1 Y N N 109.685 41.882 29.257 0.085  -2.947 -0.172 N17  WIK 17 
WIK N18  N4  N 0 1 Y N N 109.384 42.194 27.967 0.019  -1.667 -0.100 N18  WIK 18 
WIK HC4  H1  H 0 1 N N N 107.291 43.802 24.668 1.086  2.334  -1.497 HC4  WIK 19 
WIK HC7  H2  H 0 1 N N N 107.696 46.472 28.772 2.972  -1.013 1.598  HC7  WIK 20 
WIK HC6  H3  H 0 1 N N N 109.715 45.758 27.587 0.553  -0.565 1.615  HC6  WIK 21 
WIK HC9  H4  H 0 1 N N N 109.619 45.288 23.664 -0.562 3.316  0.191  HC9  WIK 22 
WIK HC1A H5  H 0 0 N N N 104.873 45.087 28.941 5.077  -0.678 -0.667 HC1A WIK 23 
WIK HC1C H6  H 0 0 N N N 105.272 46.827 28.745 5.399  1.023  -0.254 HC1C WIK 24 
WIK HC1B H7  H 0 0 N N N 104.253 45.996 27.521 5.178  -0.179 1.039  HC1B WIK 25 
WIK HC3  H8  H 0 1 N N N 105.282 44.498 25.877 3.502  1.869  -1.503 HC3  WIK 26 
WIK HC10 H9  H 0 0 N N N 111.549 44.334 22.480 -2.978 3.764  0.206  HC10 WIK 27 
WIK HC11 H10 H 0 0 N N N 112.919 42.599 23.542 -4.587 1.909  0.094  HC11 WIK 28 
WIK HC12 H11 H 0 0 N N N 112.422 41.859 25.836 -3.796 -0.413 -0.037 HC12 WIK 29 
WIK HN15 H12 H 0 0 N N N 112.386 42.975 28.263 -2.975 -2.432 -0.176 HN15 WIK 30 
# 
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 
WIK C10 C11  DOUB Y N 1  
WIK C10 C9   SING Y N 2  
WIK C11 C12  SING Y N 3  
WIK C9  C8   DOUB Y N 4  
WIK C12 C13  DOUB Y N 5  
WIK C8  C13  SING Y N 6  
WIK C8  C5   SING N N 7  
WIK C4  C5   DOUB Y N 8  
WIK C4  C3   SING Y N 9  
WIK C13 C14  SING N N 10 
WIK C5  C6   SING Y N 11 
WIK C3  C2   DOUB Y N 12 
WIK C6  C7   DOUB Y N 13 
WIK C2  C7   SING Y N 14 
WIK C2  C1   SING N N 15 
WIK C14 N18  DOUB Y N 16 
WIK C14 N15  SING Y N 17 
WIK N18 N17  SING Y N 18 
WIK N15 N16  SING Y N 19 
WIK N17 N16  DOUB Y N 20 
WIK C4  HC4  SING N N 21 
WIK C7  HC7  SING N N 22 
WIK C6  HC6  SING N N 23 
WIK C9  HC9  SING N N 24 
WIK C1  HC1A SING N N 25 
WIK C1  HC1C SING N N 26 
WIK C1  HC1B SING N N 27 
WIK C3  HC3  SING N N 28 
WIK C10 HC10 SING N N 29 
WIK C11 HC11 SING N N 30 
WIK C12 HC12 SING N N 31 
WIK N15 HN15 SING N N 32 
# 
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 
WIK SMILES           ACDLabs              12.01 "Cc1ccc(cc1)c1ccccc1c1nnn[NH]1"                                                                      
WIK InChI            InChI                1.06  "InChI=1S/C14H12N4/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14-15-17-18-16-14/h2-9H,1H3,(H,15,16,17,18)" 
WIK InChIKey         InChI                1.06  VWOJMXKARYCRCC-UHFFFAOYSA-N                                                                          
WIK SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1)c2ccccc2c3[nH]nnn3"                                                                      
WIK SMILES           CACTVS               3.385 "Cc1ccc(cc1)c2ccccc2c3[nH]nnn3"                                                                      
WIK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)c2ccccc2c3[nH]nnn3"                                                                      
WIK SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)c2ccccc2c3[nH]nnn3"                                                                      
# 
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 
WIK "SYSTEMATIC NAME" ACDLabs              12.01 "(5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole"  
WIK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[2-(4-methylphenyl)phenyl]-1~{H}-1,2,3,4-tetrazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WIK "Create component" 2022-09-13 RCSB 
WIK "Initial release"  2023-03-08 RCSB 
# 
