data_A1AIU
# 
_chem_comp.id                                    A1AIU 
_chem_comp.name                                  "1-([1,1'-biphenyl]-4-yl)-2-(2H-tetrazol-5-yl)ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H12 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-25 
_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                        264.282 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AIU 
_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        9B07 
_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 
A1AIU C4  C1  C 0 1 Y N N N N N -9.711  5.601  -47.258 -0.459 -0.255 0.002  C4  A1AIU 1  
A1AIU C14 C2  C 0 1 Y N N N N N -10.414 3.559  -46.190 1.692  -1.318 -0.002 C14 A1AIU 2  
A1AIU C5  C3  C 0 1 Y N N N N N -10.391 5.205  -48.403 0.156  1.002  0.007  C5  A1AIU 3  
A1AIU C6  C4  C 0 1 Y N N N N N -11.077 4.008  -48.440 1.524  1.095  0.007  C6  A1AIU 4  
A1AIU C11 C5  C 0 1 Y N N N N N -13.290 -0.516 -47.425 6.544  0.233  0.005  C11 A1AIU 5  
A1AIU C7  C6  C 0 1 Y N N N N N -11.097 3.156  -47.338 2.303  -0.063 0.003  C7  A1AIU 6  
A1AIU C8  C7  C 0 1 Y N N N N N -11.847 1.874  -47.377 3.782  0.040  0.004  C8  A1AIU 7  
A1AIU C9  C8  C 0 1 Y N N N N N -12.983 1.735  -48.170 4.397  1.292  -0.003 C9  A1AIU 8  
A1AIU C10 C9  C 0 1 Y N N N N N -13.699 0.549  -48.190 5.774  1.381  0.003  C10 A1AIU 9  
A1AIU C12 C10 C 0 1 Y N N N N N -12.164 -0.402 -46.642 5.940  -1.012 -0.000 C12 A1AIU 10 
A1AIU C13 C11 C 0 1 Y N N N N N -11.457 0.788  -46.601 4.564  -1.114 -0.001 C13 A1AIU 11 
A1AIU N1  N1  N 0 1 Y N N N N N -10.188 8.651  -45.204 -4.986 0.312  1.041  N1  A1AIU 12 
A1AIU N2  N2  N 0 1 Y N N N N N -10.363 9.415  -44.115 -6.167 0.008  0.623  N2  A1AIU 13 
A1AIU C3  C12 C 0 1 Y N N N N N -9.059  7.990  -44.968 -4.226 0.514  -0.007 C3  A1AIU 14 
A1AIU N3  N3  N 0 1 Y N N N N N -9.511  9.040  -43.191 -6.172 0.014  -0.665 N3  A1AIU 15 
A1AIU C1  C13 C 0 1 N N N N N N -8.975  6.898  -47.260 -1.925 -0.358 -0.004 C1  A1AIU 16 
A1AIU C15 C14 C 0 1 Y N N N N N -9.728  4.759  -46.151 0.325  -1.416 -0.002 C15 A1AIU 17 
A1AIU C2  C15 C 0 1 N N N N N N -8.223  7.327  -46.014 -2.767 0.892  0.001  C2  A1AIU 18 
A1AIU N4  N4  N 0 1 Y N N N N N -8.756  8.042  -43.675 -4.991 0.322  -1.082 N4  A1AIU 19 
A1AIU O1  O1  O 0 1 N N N N N N -8.935  7.583  -48.263 -2.457 -1.448 -0.013 O1  A1AIU 20 
A1AIU H1  H1  H 0 1 N N N N N N -10.421 2.923  -45.317 2.297  -2.213 -0.006 H1  A1AIU 21 
A1AIU H2  H2  H 0 1 N N N N N N -10.383 5.842  -49.275 -0.446 1.898  0.010  H2  A1AIU 22 
A1AIU H3  H3  H 0 1 N N N N N N -11.607 3.727  -49.338 1.999  2.065  0.010  H3  A1AIU 23 
A1AIU H4  H4  H 0 1 N N N N N N -13.850 -1.439 -47.438 7.622  0.308  0.005  H4  A1AIU 24 
A1AIU H5  H5  H 0 1 N N N N N N -13.311 2.564  -48.779 3.796  2.189  -0.009 H5  A1AIU 25 
A1AIU H6  H6  H 0 1 N N N N N N -14.580 0.462  -48.808 6.251  2.350  0.007  H6  A1AIU 26 
A1AIU H7  H7  H 0 1 N N N N N N -11.830 -1.245 -46.056 6.547  -1.905 -0.004 H7  A1AIU 27 
A1AIU H8  H8  H 0 1 N N N N N N -10.593 0.874  -45.959 4.094  -2.086 0.004  H8  A1AIU 28 
A1AIU H10 H10 H 0 1 N N N N N N -11.034 10.151 -44.023 -6.929 -0.192 1.188  H10 A1AIU 29 
A1AIU H13 H13 H 0 1 N N N N N N -9.201  5.045  -45.253 -0.147 -2.387 -0.005 H13 A1AIU 30 
A1AIU H14 H14 H 0 1 N N N N N N -7.764  6.432  -45.568 -2.541 1.486  -0.885 H14 A1AIU 31 
A1AIU H15 H15 H 0 1 N N N N N N -7.434  8.031  -46.317 -2.548 1.475  0.895  H15 A1AIU 32 
# 
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 
A1AIU C6  C5  DOUB Y N 1  
A1AIU C6  C7  SING Y N 2  
A1AIU C5  C4  SING Y N 3  
A1AIU O1  C1  DOUB N N 4  
A1AIU C10 C9  DOUB Y N 5  
A1AIU C10 C11 SING Y N 6  
A1AIU C9  C8  SING Y N 7  
A1AIU C11 C12 DOUB Y N 8  
A1AIU C8  C7  SING N N 9  
A1AIU C8  C13 DOUB Y N 10 
A1AIU C7  C14 DOUB Y N 11 
A1AIU C1  C4  SING N N 12 
A1AIU C1  C2  SING N N 13 
A1AIU C4  C15 DOUB Y N 14 
A1AIU C12 C13 SING Y N 15 
A1AIU C14 C15 SING Y N 16 
A1AIU C2  C3  SING N N 17 
A1AIU N1  C3  DOUB Y N 18 
A1AIU N1  N2  SING Y N 19 
A1AIU C3  N4  SING Y N 20 
A1AIU N2  N3  SING Y N 21 
A1AIU N4  N3  DOUB Y N 22 
A1AIU C14 H1  SING N N 23 
A1AIU C5  H2  SING N N 24 
A1AIU C6  H3  SING N N 25 
A1AIU C11 H4  SING N N 26 
A1AIU C9  H5  SING N N 27 
A1AIU C10 H6  SING N N 28 
A1AIU C12 H7  SING N N 29 
A1AIU C13 H8  SING N N 30 
A1AIU N2  H10 SING N N 31 
A1AIU C15 H13 SING N N 32 
A1AIU C2  H14 SING N N 33 
A1AIU C2  H15 SING N N 34 
# 
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 
A1AIU SMILES           ACDLabs              12.01 "O=C(Cc1n[NH]nn1)c1ccc(cc1)c1ccccc1"                                                                         
A1AIU InChI            InChI                1.06  "InChI=1S/C15H12N4O/c20-14(10-15-16-18-19-17-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17,18,19)" 
A1AIU InChIKey         InChI                1.06  DBJJJEXQJNIRIY-UHFFFAOYSA-N                                                                                  
A1AIU SMILES_CANONICAL CACTVS               3.385 "O=C(Cc1n[nH]nn1)c2ccc(cc2)c3ccccc3"                                                                         
A1AIU SMILES           CACTVS               3.385 "O=C(Cc1n[nH]nn1)c2ccc(cc2)c3ccccc3"                                                                         
A1AIU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2)C(=O)Cc3n[nH]nn3"                                                                       
A1AIU SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2)C(=O)Cc3n[nH]nn3"                                                                       
# 
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 
A1AIU "SYSTEMATIC NAME" ACDLabs              12.01 "1-([1,1'-biphenyl]-4-yl)-2-(2H-tetrazol-5-yl)ethan-1-one"   
A1AIU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(4-phenylphenyl)-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 
A1AIU "Create component" 2024-03-25 RCSB 
A1AIU "Initial release"  2025-08-27 RCSB 
# 
