data_A1AIN
# 
_chem_comp.id                                    A1AIN 
_chem_comp.name                                  "1-(4-cyclohexylphenyl)-2-(2H-tetrazol-5-yl)ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-20 
_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                        270.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AIN 
_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        9AZ8 
_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 
A1AIN C4  C1  C 0 1 Y N N N N N -8.783  5.784  -47.219 -0.559 0.073  0.007  C4  A1AIN 1  
A1AIN C14 C2  C 0 1 Y N N N N N -9.769  3.737  -46.405 1.670  0.969  0.027  C14 A1AIN 2  
A1AIN C5  C3  C 0 1 Y N N N N N -9.315  5.515  -48.473 -0.033 -1.223 -0.030 C5  A1AIN 3  
A1AIN C6  C4  C 0 1 Y N N N N N -10.052 4.360  -48.681 1.333  -1.408 -0.038 C6  A1AIN 4  
A1AIN C11 C5  C 0 1 N N N N N N -13.063 0.042  -47.282 6.403  0.543  0.009  C11 A1AIN 5  
A1AIN C7  C6  C 0 1 Y N N N N N -10.301 3.458  -47.658 2.183  -0.316 -0.009 C7  A1AIN 6  
A1AIN C8  C7  C 0 1 N N N N N N -11.113 2.195  -47.903 3.675  -0.527 -0.017 C8  A1AIN 7  
A1AIN C9  C8  C 0 1 N N N N N N -10.818 1.092  -46.891 4.280  0.150  -1.249 C9  A1AIN 8  
A1AIN C10 C9  C 0 1 N N N N N N -11.570 -0.189 -47.238 5.794  -0.064 -1.257 C10 A1AIN 9  
A1AIN C12 C10 C 0 1 N N N N N N -13.378 1.130  -48.282 5.798  -0.134 1.240  C12 A1AIN 10 
A1AIN C13 C11 C 0 1 N N N N N N -12.624 2.421  -47.960 4.283  0.080  1.249  C13 A1AIN 11 
A1AIN N1  N1  N 0 1 Y N N N N N -8.222  9.091  -43.807 -5.115 -0.144 -1.048 N1  A1AIN 12 
A1AIN N2  N2  N 0 1 Y N N N N N -8.657  10.362 -43.884 -6.272 0.232  -0.623 N2  A1AIN 13 
A1AIN C3  C12 C 0 1 Y N N N N N -8.299  8.633  -45.055 -4.374 -0.427 -0.005 C3  A1AIN 14 
A1AIN N3  N3  N 0 1 Y N N N N N -9.026  10.607 -45.121 -6.280 0.193  0.664  N3  A1AIN 15 
A1AIN C1  C13 C 0 1 N N N N N N -7.989  7.023  -46.982 -2.016 0.279  0.015  C1  A1AIN 16 
A1AIN C15 C14 C 0 1 Y N N N N N -9.027  4.886  -46.183 0.306  1.171  0.041  C15 A1AIN 17 
A1AIN C2  C15 C 0 1 N N N N N N -7.625  7.392  -45.554 -2.946 -0.907 -0.022 C2  A1AIN 18 
A1AIN N4  N4  N 0 1 Y N N N N N -9.039  9.451  -45.803 -5.125 -0.209 1.074  N4  A1AIN 19 
A1AIN O1  O1  O 0 1 N N N N N N -7.658  7.737  -47.909 -2.470 1.403  0.052  O1  A1AIN 20 
A1AIN H1  H1  H 0 1 N N N N N N -9.937  3.047  -45.591 2.340  1.816  0.054  H1  A1AIN 21 
A1AIN H2  H2  H 0 1 N N N N N N -9.154  6.206  -49.287 -0.695 -2.076 -0.052 H2  A1AIN 22 
A1AIN H3  H3  H 0 1 N N N N N N -10.443 4.157  -49.667 1.741  -2.407 -0.067 H3  A1AIN 23 
A1AIN H4  H4  H 0 1 N N N N N N -13.416 0.347  -46.286 7.482  0.390  0.003  H4  A1AIN 24 
A1AIN H5  H5  H 0 1 N N N N N N -13.569 -0.888 -47.581 6.187  1.611  0.039  H5  A1AIN 25 
A1AIN H6  H6  H 0 1 N N N N N N -10.813 1.810  -48.889 3.891  -1.595 -0.047 H6  A1AIN 26 
A1AIN H7  H7  H 0 1 N N N N N N -9.738  0.885  -46.890 3.846  -0.283 -2.151 H7  A1AIN 27 
A1AIN H8  H8  H 0 1 N N N N N N -11.127 1.430  -45.891 4.064  1.218  -1.219 H8  A1AIN 28 
A1AIN H9  H9  H 0 1 N N N N N N -11.348 -0.951 -46.477 6.225  0.418  -2.135 H9  A1AIN 29 
A1AIN H10 H10 H 0 1 N N N N N N -11.234 -0.546 -48.223 6.010  -1.132 -1.287 H10 A1AIN 30 
A1AIN H11 H11 H 0 1 N N N N N N -14.459 1.333  -48.261 6.014  -1.202 1.210  H11 A1AIN 31 
A1AIN H12 H12 H 0 1 N N N N N N -13.088 0.788  -49.286 6.232  0.299  2.142  H12 A1AIN 32 
A1AIN H13 H13 H 0 1 N N N N N N -12.844 3.166  -48.739 4.068  1.148  1.279  H13 A1AIN 33 
A1AIN H14 H14 H 0 1 N N N N N N -12.965 2.799  -46.985 3.853  -0.402 2.126  H14 A1AIN 34 
A1AIN H16 H16 H 0 1 N N N N N N -8.693  11.012 -43.125 -7.017 0.501  -1.182 H16 A1AIN 35 
A1AIN H19 H19 H 0 1 N N N N N N -8.634  5.087  -45.197 -0.093 2.174  0.074  H19 A1AIN 36 
A1AIN H20 H20 H 0 1 N N N N N N -7.909  6.556  -44.898 -2.764 -1.538 0.847  H20 A1AIN 37 
A1AIN H21 H21 H 0 1 N N N N N N -6.537  7.545  -45.503 -2.766 -1.481 -0.932 H21 A1AIN 38 
# 
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 
A1AIN C6  C5  DOUB Y N 1  
A1AIN C6  C7  SING Y N 2  
A1AIN C5  C4  SING Y N 3  
A1AIN C12 C13 SING N N 4  
A1AIN C12 C11 SING N N 5  
A1AIN C13 C8  SING N N 6  
A1AIN O1  C1  DOUB N N 7  
A1AIN C8  C7  SING N N 8  
A1AIN C8  C9  SING N N 9  
A1AIN C7  C14 DOUB Y N 10 
A1AIN C11 C10 SING N N 11 
A1AIN C10 C9  SING N N 12 
A1AIN C4  C1  SING N N 13 
A1AIN C4  C15 DOUB Y N 14 
A1AIN C1  C2  SING N N 15 
A1AIN C14 C15 SING Y N 16 
A1AIN N4  N3  DOUB Y N 17 
A1AIN N4  C3  SING Y N 18 
A1AIN C2  C3  SING N N 19 
A1AIN N3  N2  SING Y N 20 
A1AIN C3  N1  DOUB Y N 21 
A1AIN N2  N1  SING Y N 22 
A1AIN C14 H1  SING N N 23 
A1AIN C5  H2  SING N N 24 
A1AIN C6  H3  SING N N 25 
A1AIN C11 H4  SING N N 26 
A1AIN C11 H5  SING N N 27 
A1AIN C8  H6  SING N N 28 
A1AIN C9  H7  SING N N 29 
A1AIN C9  H8  SING N N 30 
A1AIN C10 H9  SING N N 31 
A1AIN C10 H10 SING N N 32 
A1AIN C12 H11 SING N N 33 
A1AIN C12 H12 SING N N 34 
A1AIN C13 H13 SING N N 35 
A1AIN C13 H14 SING N N 36 
A1AIN N2  H16 SING N N 37 
A1AIN C15 H19 SING N N 38 
A1AIN C2  H20 SING N N 39 
A1AIN C2  H21 SING N N 40 
# 
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 
A1AIN SMILES           ACDLabs              12.01 "O=C(Cc1n[NH]nn1)c1ccc(cc1)C1CCCCC1"                                                                                
A1AIN InChI            InChI                1.06  "InChI=1S/C15H18N4O/c20-14(10-15-16-18-19-17-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,16,17,18,19)" 
A1AIN InChIKey         InChI                1.06  QFOODMQRTJUYEB-UHFFFAOYSA-N                                                                                         
A1AIN SMILES_CANONICAL CACTVS               3.385 "O=C(Cc1n[nH]nn1)c2ccc(cc2)C3CCCCC3"                                                                                
A1AIN SMILES           CACTVS               3.385 "O=C(Cc1n[nH]nn1)c2ccc(cc2)C3CCCCC3"                                                                                
A1AIN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2CCCCC2)C(=O)Cc3n[nH]nn3"                                                                                
A1AIN SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2CCCCC2)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 
A1AIN "SYSTEMATIC NAME" ACDLabs              12.01 "1-(4-cyclohexylphenyl)-2-(2H-tetrazol-5-yl)ethan-1-one"         
A1AIN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(4-cyclohexylphenyl)-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 
A1AIN "Create component" 2024-03-20 RCSB 
A1AIN "Initial release"  2025-08-27 RCSB 
# 
