data_A1CEI
# 
_chem_comp.id                                    A1CEI 
_chem_comp.name                                  "5-(4-bromophenyl)-1H-tetrazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 Br N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-28 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        225.045 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CEI 
_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        7IB8 
_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 
A1CEI N12 N1  N  0 1 Y N N N N N 18.062 -14.089 1.499 -3.598 1.085  -0.003 N12 A1CEI 1  
A1CEI BR1 BR1 BR 0 0 N N N N N N 13.371 -12.558 6.190 3.349  -0.001 -0.000 BR1 A1CEI 2  
A1CEI C02 C1  C  0 1 Y N N N N N 14.832 -12.793 5.122 1.458  -0.002 -0.000 C02 A1CEI 3  
A1CEI C03 C2  C  0 1 Y N N N N N 15.979 -12.090 5.443 0.769  -1.203 0.001  C03 A1CEI 4  
A1CEI C04 C3  C  0 1 Y N N N N N 17.080 -12.264 4.631 -0.610 -1.210 0.001  C04 A1CEI 5  
A1CEI C05 C4  C  0 1 Y N N N N N 16.969 -13.128 3.539 -1.311 -0.004 -0.001 C05 A1CEI 6  
A1CEI C06 C5  C  0 1 Y N N N N N 15.800 -13.825 3.251 -0.612 1.203  -0.002 C06 A1CEI 7  
A1CEI C07 C6  C  0 1 Y N N N N N 14.707 -13.654 4.063 0.768  1.198  0.004  C07 A1CEI 8  
A1CEI C08 C7  C  0 1 Y N N N N N 18.096 -13.322 2.692 -2.791 -0.005 -0.002 C08 A1CEI 9  
A1CEI N09 N2  N  0 1 Y N N N N N 19.350 -12.833 2.899 -3.573 -1.064 -0.000 N09 A1CEI 10 
A1CEI N10 N3  N  0 1 Y N N N N N 20.027 -13.300 1.845 -4.808 -0.711 -0.001 N10 A1CEI 11 
A1CEI N11 N4  N  0 1 Y N N N N N 19.235 -14.057 1.002 -4.908 0.574  0.004  N11 A1CEI 12 
A1CEI H1  H1  H  0 1 N N N N N N 17.268 -14.565 1.120 -3.329 2.017  -0.004 H1  A1CEI 13 
A1CEI H2  H2  H  0 1 N N N N N N 16.011 -11.430 6.297 1.313  -2.136 0.002  H2  A1CEI 14 
A1CEI H3  H3  H  0 1 N N N N N N 18.005 -11.745 4.834 -1.147 -2.148 0.001  H3  A1CEI 15 
A1CEI H4  H4  H  0 1 N N N N N N 15.753 -14.490 2.402 -1.149 2.140  -0.003 H4  A1CEI 16 
A1CEI H5  H5  H  0 1 N N N N N N 13.782 -14.179 3.874 1.310  2.131  0.004  H5  A1CEI 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 
A1CEI N11 N12 SING Y N 1  
A1CEI N11 N10 DOUB Y N 2  
A1CEI N12 C08 SING Y N 3  
A1CEI N10 N09 SING Y N 4  
A1CEI C08 N09 DOUB Y N 5  
A1CEI C08 C05 SING N N 6  
A1CEI C06 C05 DOUB Y N 7  
A1CEI C06 C07 SING Y N 8  
A1CEI C05 C04 SING Y N 9  
A1CEI C07 C02 DOUB Y N 10 
A1CEI C04 C03 DOUB Y N 11 
A1CEI C02 C03 SING Y N 12 
A1CEI C02 BR1 SING N N 13 
A1CEI N12 H1  SING N N 14 
A1CEI C03 H2  SING N N 15 
A1CEI C04 H3  SING N N 16 
A1CEI C06 H4  SING N N 17 
A1CEI C07 H5  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 
A1CEI SMILES           ACDLabs              14.52   "Brc1ccc(cc1)c1nnn[NH]1"                                                 
A1CEI InChI            InChI                1.06    "InChI=1S/C7H5BrN4/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)" 
A1CEI InChIKey         InChI                1.06    YMZMDMWMKVPGDP-UHFFFAOYSA-N                                              
A1CEI SMILES_CANONICAL CACTVS               3.385   "Brc1ccc(cc1)c2[nH]nnn2"                                                 
A1CEI SMILES           CACTVS               3.385   "Brc1ccc(cc1)c2[nH]nnn2"                                                 
A1CEI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1c2[nH]nnn2)Br"                                                 
A1CEI SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1c2[nH]nnn2)Br"                                                 
# 
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 
A1CEI "SYSTEMATIC NAME" ACDLabs              14.52   "5-(4-bromophenyl)-1H-tetrazole"            
A1CEI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-(4-bromophenyl)-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 
A1CEI "Create component" 2025-05-28 RCSB 
A1CEI "Initial release"  2025-10-22 RCSB 
# 
