data_A1IOX
# 
_chem_comp.id                                    A1IOX 
_chem_comp.name                                  "N-phenyl-2-(1H-tetrazol-5-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "~{N}-phenyl-2-(1~{H}-1,2,3,4-tetrazol-5-yl)ethanamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-19 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        203.201 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IOX 
_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        9GU7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IOX C2   C1 C 0 1 N N N N N N -4.744 2.118  14.183 0.216  0.530  0.270  C2   A1IOX 1  
A1IOX C4   C2 C 0 1 Y N N N N N -3.476 4.251  13.999 -2.161 0.458  0.215  C4   A1IOX 2  
A1IOX C5   C3 C 0 1 Y N N N N N -4.516 5.101  13.643 -2.247 -0.919 0.369  C5   A1IOX 3  
A1IOX C6   C4 C 0 1 Y N N N N N -4.240 6.414  13.284 -3.426 -1.574 0.070  C6   A1IOX 4  
A1IOX C8   C5 C 0 1 Y N N N N N -1.922 6.044  13.632 -4.438 0.513  -0.535 C8   A1IOX 5  
A1IOX C10  C6 C 0 1 N N N N N N -4.553 0.678  14.644 1.500  1.286  0.497  C10  A1IOX 6  
A1IOX C11  C7 C 0 1 Y N N N N N -5.183 0.551  16.001 2.671  0.403  0.149  C11  A1IOX 7  
A1IOX N12  N1 N 0 1 Y N N N N N -4.909 1.302  17.082 2.924  -0.788 0.635  N12  A1IOX 8  
A1IOX O1   O1 O 0 1 N N N N N N -5.818 2.528  13.750 0.249  -0.615 -0.129 O1   A1IOX 9  
A1IOX N3   N2 N 0 1 N N N N N N -3.664 2.904  14.347 -0.968 1.124  0.516  N3   A1IOX 10 
A1IOX C7   C8 C 0 1 Y N N N N N -2.947 6.878  13.276 -4.521 -0.859 -0.381 C7   A1IOX 11 
A1IOX C9   C9 C 0 1 Y N N N N N -2.167 4.733  13.990 -3.260 1.172  -0.243 C9   A1IOX 12 
A1IOX N13  N3 N 0 1 Y N N N N N -5.707 0.872  18.050 4.011  -1.216 0.091  N13  A1IOX 13 
A1IOX N14  N4 N 0 1 Y N N N N N -6.451 -0.104 17.619 4.458  -0.329 -0.728 N14  A1IOX 14 
A1IOX N15  N5 N 0 1 Y N N N N N -6.105 -0.299 16.323 3.656  0.681  -0.725 N15  A1IOX 15 
A1IOX H5   H1 H 0 1 N N N N N N -5.535 4.742  13.645 -1.393 -1.479 0.720  H5   A1IOX 16 
A1IOX H6   H2 H 0 1 N N N N N N -5.048 7.075  13.009 -3.494 -2.645 0.189  H6   A1IOX 17 
A1IOX H8   H3 H 0 1 N N N N N N -0.908 6.416  13.633 -5.293 1.068  -0.892 H8   A1IOX 18 
A1IOX H10B H4 H 0 0 N N N N N N -5.040 -0.010 13.938 1.515  2.174  -0.135 H10B A1IOX 19 
A1IOX H10A H5 H 0 0 N N N N N N -3.480 0.442  14.704 1.567  1.582  1.543  H10A A1IOX 20 
A1IOX H3   H6 H 0 1 N N N N N N -2.879 2.463  14.781 -0.993 2.013  0.903  H3   A1IOX 21 
A1IOX H7   H7 H 0 1 N N N N N N -2.740 7.898  12.989 -5.441 -1.373 -0.614 H7   A1IOX 22 
A1IOX H9   H8 H 0 1 N N N N N N -1.348 4.083  14.262 -3.197 2.244  -0.364 H9   A1IOX 23 
A1IOX H15  H9 H 0 1 N N N N N N -6.498 -0.988 15.714 3.749  1.492  -1.249 H15  A1IOX 24 
# 
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 
A1IOX O1  C2   DOUB N N 1  
A1IOX C2  N3   SING N N 2  
A1IOX N3  C4   SING N N 3  
A1IOX C4  C5   DOUB Y N 4  
A1IOX C5  C6   SING Y N 5  
A1IOX C6  C7   DOUB Y N 6  
A1IOX C7  C8   SING Y N 7  
A1IOX C8  C9   DOUB Y N 8  
A1IOX C2  C10  SING N N 9  
A1IOX C10 C11  SING N N 10 
A1IOX C11 N12  DOUB Y N 11 
A1IOX N12 N13  SING Y N 12 
A1IOX N13 N14  DOUB Y N 13 
A1IOX N14 N15  SING Y N 14 
A1IOX C9  C4   SING Y N 15 
A1IOX N15 C11  SING Y N 16 
A1IOX C5  H5   SING N N 17 
A1IOX C6  H6   SING N N 18 
A1IOX C8  H8   SING N N 19 
A1IOX C10 H10B SING N N 20 
A1IOX C10 H10A SING N N 21 
A1IOX N3  H3   SING N N 22 
A1IOX C7  H7   SING N N 23 
A1IOX C9  H9   SING N N 24 
A1IOX N15 H15  SING N N 25 
# 
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 
A1IOX InChI            InChI                1.06  "InChI=1S/C9H9N5O/c15-9(6-8-11-13-14-12-8)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,15)(H,11,12,13,14)" 
A1IOX InChIKey         InChI                1.06  WSZXJUNYWNMAOE-UHFFFAOYSA-N                                                                    
A1IOX SMILES_CANONICAL CACTVS               3.385 "O=C(Cc1[nH]nnn1)Nc2ccccc2"                                                                    
A1IOX SMILES           CACTVS               3.385 "O=C(Cc1[nH]nnn1)Nc2ccccc2"                                                                    
A1IOX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)Cc2[nH]nnn2"                                                                  
A1IOX SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)Cc2[nH]nnn2"                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IOX 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-phenyl-2-(1~{H}-1,2,3,4-tetrazol-5-yl)ethanamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IOX 
_pdbx_chem_comp_synonyms.name         "~{N}-phenyl-2-(1~{H}-1,2,3,4-tetrazol-5-yl)ethanamide" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IOX "Create component" 2024-09-19 PDBE 
A1IOX "Initial release"  2025-07-02 RCSB 
# 
