data_A1BVY
# 
_chem_comp.id                                    A1BVY 
_chem_comp.name                                  1-phenyl-1H-tetrazole 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-03 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        146.149 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BVY 
_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        7I1H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1BVY C4 C1 C 0 1 Y N N N N N 22.331 4.259 -29.040 2.546  1.189  -0.000 C4 A1BVY 1  
A1BVY C5 C2 C 0 1 Y N N N N N 23.531 4.907 -29.252 3.228  -0.015 -0.000 C5 A1BVY 2  
A1BVY C6 C3 C 0 1 Y N N N N N 24.256 5.384 -28.181 2.530  -1.208 0.000  C6 A1BVY 3  
A1BVY C7 C4 C 0 1 Y N N N N N 23.795 5.206 -26.887 1.149  -1.202 0.000  C7 A1BVY 4  
A1BVY N1 N1 N 0 1 Y N N N N N 21.288 3.640 -23.464 -2.984 0.652  -0.000 N1 A1BVY 5  
A1BVY N2 N2 N 0 1 Y N N N N N 21.709 4.925 -23.335 -3.005 -0.632 0.000  N2 A1BVY 6  
A1BVY C3 C5 C 0 1 Y N N N N N 21.848 4.083 -27.754 1.165  1.201  -0.000 C3 A1BVY 7  
A1BVY N3 N3 N 0 1 Y N N N N N 22.197 5.373 -24.443 -1.803 -1.097 0.000  N3 A1BVY 8  
A1BVY C1 C6 C 0 1 Y N N N N N 21.531 3.311 -24.707 -1.754 1.093  -0.000 C1 A1BVY 9  
A1BVY N4 N4 N 0 1 Y N N N N N 22.114 4.364 -25.337 -0.941 0.014  -0.000 N4 A1BVY 10 
A1BVY C2 C7 C 0 1 Y N N N N N 22.593 4.549 -26.684 0.462  0.005  0.000  C2 A1BVY 11 
A1BVY H1 H1 H 0 1 N N N N N N 21.765 3.887 -29.882 3.095  2.119  0.004  H1 A1BVY 12 
A1BVY H2 H2 H 0 1 N N N N N N 23.902 5.040 -30.257 4.308  -0.022 -0.001 H2 A1BVY 13 
A1BVY H3 H3 H 0 1 N N N N N N 25.189 5.900 -28.352 3.065  -2.146 -0.000 H3 A1BVY 14 
A1BVY H4 H4 H 0 1 N N N N N N 24.366 5.575 -26.047 0.604  -2.134 0.000  H4 A1BVY 15 
A1BVY H5 H5 H 0 1 N N N N N N 20.902 3.589 -27.588 0.633  2.141  0.004  H5 A1BVY 16 
A1BVY H6 H6 H 0 1 N N N N N N 21.305 2.357 -25.159 -1.444 2.128  -0.000 H6 A1BVY 17 
# 
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 
A1BVY C5 C4 DOUB Y N 1  
A1BVY C5 C6 SING Y N 2  
A1BVY C4 C3 SING Y N 3  
A1BVY C6 C7 DOUB Y N 4  
A1BVY C3 C2 DOUB Y N 5  
A1BVY C7 C2 SING Y N 6  
A1BVY C2 N4 SING N N 7  
A1BVY N4 C1 SING Y N 8  
A1BVY N4 N3 SING Y N 9  
A1BVY C1 N1 DOUB Y N 10 
A1BVY N3 N2 DOUB Y N 11 
A1BVY N1 N2 SING Y N 12 
A1BVY C4 H1 SING N N 13 
A1BVY C5 H2 SING N N 14 
A1BVY C6 H3 SING N N 15 
A1BVY C7 H4 SING N N 16 
A1BVY C3 H5 SING N N 17 
A1BVY C1 H6 SING N N 18 
# 
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 
A1BVY SMILES           ACDLabs              14.52   "c1ccc(cc1)n1cnnn1"                                   
A1BVY InChI            InChI                1.06    "InChI=1S/C7H6N4/c1-2-4-7(5-3-1)11-6-8-9-10-11/h1-6H" 
A1BVY InChIKey         InChI                1.06    IYPXPGSELZFFMI-UHFFFAOYSA-N                           
A1BVY SMILES_CANONICAL CACTVS               3.385   "c1ccc(cc1)n2cnnn2"                                   
A1BVY SMILES           CACTVS               3.385   "c1ccc(cc1)n2cnnn2"                                   
A1BVY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)n2cnnn2"                                   
A1BVY SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)n2cnnn2"                                   
# 
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 
A1BVY "SYSTEMATIC NAME" ACDLabs              14.52   1-phenyl-1H-tetrazole      
A1BVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 1-phenyl-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 
A1BVY "Create component" 2025-02-03 RCSB 
A1BVY "Initial release"  2025-05-21 RCSB 
# 
