data_A1AI5
# 
_chem_comp.id                                    A1AI5 
_chem_comp.name                                  "1-(3-chlorophenyl)-2-(2H-tetrazol-5-yl)ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 Cl N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-31 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        222.631 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AI5 
_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        9B2Y 
_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 
A1AI5 C4  C1  C  0 1 Y N N N N N 26.015 27.913 -19.018 0.867  -0.754 0.005  C4  A1AI5 1  
A1AI5 C5  C2  C  0 1 Y N N N N N 26.346 27.755 -17.677 1.474  -2.014 0.000  C5  A1AI5 2  
A1AI5 C6  C3  C  0 1 Y N N N N N 26.975 26.603 -17.246 2.850  -2.113 -0.007 C6  A1AI5 3  
A1AI5 C7  C4  C  0 1 Y N N N N N 27.272 25.589 -18.132 3.630  -0.970 -0.009 C7  A1AI5 4  
A1AI5 C8  C5  C  0 1 Y N N N N N 26.941 25.747 -19.460 3.036  0.282  -0.003 C8  A1AI5 5  
A1AI5 C9  C6  C  0 1 Y N N N N N 26.316 26.893 -19.917 1.661  0.397  0.003  C9  A1AI5 6  
A1AI5 N1  N1  N  0 1 Y N N N N N 26.625 31.275 -21.031 -3.538 0.470  1.084  N1  A1AI5 7  
A1AI5 N2  N2  N  0 1 Y N N N N N 26.736 32.393 -21.723 -4.749 0.342  0.660  N2  A1AI5 8  
A1AI5 C3  C7  C  0 1 Y N N N N N 25.534 30.688 -21.437 -2.749 0.559  0.013  C3  A1AI5 9  
A1AI5 N3  N3  N  0 1 Y N N N N N 25.695 32.434 -22.522 -4.740 0.349  -0.628 N3  A1AI5 10 
A1AI5 C1  C8  C  0 1 N N N N N N 25.336 29.168 -19.437 -0.600 -0.640 0.007  C1  A1AI5 11 
A1AI5 C2  C9  C  0 1 N N N N N N 25.032 29.386 -20.902 -1.251 0.719  0.012  C2  A1AI5 12 
A1AI5 N4  N4  N  0 1 Y N N N N N 24.911 31.381 -22.374 -3.526 0.480  -1.040 N4  A1AI5 13 
A1AI5 O1  O1  O  0 1 N N N N N N 25.008 30.001 -18.612 -1.286 -1.641 0.003  O1  A1AI5 14 
A1AI5 CL1 CL1 CL 0 0 N N N N N N 27.322 24.467 -20.579 4.025  1.709  -0.005 CL1 A1AI5 15 
A1AI5 H1  H1  H  0 1 N N N N N N 26.110 28.536 -16.969 0.867  -2.907 0.002  H1  A1AI5 16 
A1AI5 H2  H2  H  0 1 N N N N N N 27.237 26.495 -16.204 3.320  -3.085 -0.011 H2  A1AI5 17 
A1AI5 H3  H3  H  0 1 N N N N N N 27.756 24.686 -17.791 4.706  -1.054 -0.014 H3  A1AI5 18 
A1AI5 H4  H4  H  0 1 N N N N N N 26.064 26.996 -20.962 1.199  1.374  0.007  H4  A1AI5 19 
A1AI5 H5  H5  H  0 1 N N N N N N 25.516 33.176 -23.168 -5.521 0.267  -1.197 H5  A1AI5 20 
A1AI5 H6  H6  H  0 1 N N N N N N 23.941 29.353 -21.038 -0.945 1.272  -0.876 H6  A1AI5 21 
A1AI5 H7  H7  H  0 1 N N N N N N 25.498 28.572 -21.477 -0.943 1.265  0.904  H7  A1AI5 22 
# 
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 
A1AI5 N3  N4 SING Y N 1  
A1AI5 N3  N2 SING Y N 2  
A1AI5 N4  C3 DOUB Y N 3  
A1AI5 N2  N1 DOUB Y N 4  
A1AI5 C3  N1 SING Y N 5  
A1AI5 C3  C2 SING N N 6  
A1AI5 C2  C1 SING N N 7  
A1AI5 CL1 C8 SING N N 8  
A1AI5 C9  C8 DOUB Y N 9  
A1AI5 C9  C4 SING Y N 10 
A1AI5 C8  C7 SING Y N 11 
A1AI5 C1  C4 SING N N 12 
A1AI5 C1  O1 DOUB N N 13 
A1AI5 C4  C5 DOUB Y N 14 
A1AI5 C7  C6 DOUB Y N 15 
A1AI5 C5  C6 SING Y N 16 
A1AI5 C5  H1 SING N N 17 
A1AI5 C6  H2 SING N N 18 
A1AI5 C7  H3 SING N N 19 
A1AI5 C9  H4 SING N N 20 
A1AI5 C2  H6 SING N N 21 
A1AI5 C2  H7 SING N N 22 
A1AI5 N3  H5 SING N N 23 
# 
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 
A1AI5 SMILES           ACDLabs              12.01 "O=C(Cc1n[NH]nn1)c1cccc(Cl)c1"                                                          
A1AI5 InChI            InChI                1.06  "InChI=1S/C9H7ClN4O/c10-7-3-1-2-6(4-7)8(15)5-9-11-13-14-12-9/h1-4H,5H2,(H,11,12,13,14)" 
A1AI5 InChIKey         InChI                1.06  ABPAVOQJRPASKZ-UHFFFAOYSA-N                                                             
A1AI5 SMILES_CANONICAL CACTVS               3.385 "Clc1cccc(c1)C(=O)Cc2n[nH]nn2"                                                          
A1AI5 SMILES           CACTVS               3.385 "Clc1cccc(c1)C(=O)Cc2n[nH]nn2"                                                          
A1AI5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)C(=O)Cc2n[nH]nn2"                                                        
A1AI5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)C(=O)Cc2n[nH]nn2"                                                        
# 
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 
A1AI5 "SYSTEMATIC NAME" ACDLabs              12.01 "1-(3-chlorophenyl)-2-(2H-tetrazol-5-yl)ethan-1-one"         
A1AI5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(3-chlorophenyl)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AI5 "Create component" 2024-03-31 RCSB 
A1AI5 "Initial release"  2025-08-27 RCSB 
# 
