data_A1A0I
# 
_chem_comp.id                                    A1A0I 
_chem_comp.name                                  "5-(2-iodophenyl)-2H-tetrazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 I N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-30 
_chem_comp.pdbx_modified_date                    2024-11-15 
_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                        272.046 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A0I 
_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        9CUN 
_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 
A1A0I C10  C1 C 0 1 Y N N N N N -9.951  -16.234 -21.404 0.580  3.568  0.000  C10  A1A0I 1  
A1A0I I01  I1 I 0 1 N N N N N N -12.684 -17.517 -17.393 -1.357 -0.898 0.001  I01  A1A0I 2  
A1A0I C02  C2 C 0 1 Y N N N N N -11.475 -16.932 -19.060 -0.522 1.024  0.001  C02  A1A0I 3  
A1A0I C03  C3 C 0 1 Y N N N N N -10.135 -17.299 -19.162 0.862  1.184  -0.001 C03  A1A0I 4  
A1A0I C04  C4 C 0 1 Y N N N N N -9.395  -18.027 -17.975 1.749  -0.005 -0.002 C04  A1A0I 5  
A1A0I N05  N1 N 0 1 Y N N N N N -9.327  -17.675 -16.673 3.068  -0.004 0.002  N05  A1A0I 6  
A1A0I N06  N2 N 0 1 Y N N N N N -8.455  -18.438 -16.041 3.463  -1.231 0.000  N06  A1A0I 7  
A1A0I N07  N3 N 0 1 Y N N N N N -8.095  -19.497 -16.936 2.438  -2.009 -0.005 N07  A1A0I 8  
A1A0I N08  N4 N 0 1 Y N N N N N -8.582  -19.178 -18.106 1.367  -1.290 -0.001 N08  A1A0I 9  
A1A0I C09  C5 C 0 1 Y N N N N N -9.470  -16.974 -20.258 1.409  2.465  0.005  C09  A1A0I 10 
A1A0I C11  C6 C 0 1 Y N N N N N -11.235 -15.903 -21.417 -0.794 3.404  -0.004 C11  A1A0I 11 
A1A0I C12  C7 C 0 1 Y N N N N N -12.036 -16.215 -20.251 -1.344 2.135  -0.004 C12  A1A0I 12 
A1A0I H101 H1 H 0 0 N N N N N N -9.292  -15.962 -22.215 1.003  4.561  0.005  H101 A1A0I 13 
A1A0I H061 H2 H 0 0 N N N N N N -8.110  -18.302 -15.112 4.388  -1.522 0.002  H061 A1A0I 14 
A1A0I H091 H3 H 0 0 N N N N N N -8.442  -17.301 -20.303 2.482  2.595  0.012  H091 A1A0I 15 
A1A0I H111 H4 H 0 0 N N N N N N -11.672 -15.413 -22.275 -1.439 4.269  -0.007 H111 A1A0I 16 
A1A0I H121 H5 H 0 0 N N N N N N -13.075 -15.920 -20.239 -2.417 2.012  -0.003 H121 A1A0I 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 
A1A0I C02 I01  SING N N 1  
A1A0I C03 C02  DOUB Y N 2  
A1A0I N05 C04  DOUB Y N 3  
A1A0I N06 N05  SING Y N 4  
A1A0I N07 N06  SING Y N 5  
A1A0I N08 N07  DOUB Y N 6  
A1A0I C04 C03  SING N N 7  
A1A0I C09 C03  SING Y N 8  
A1A0I C10 C09  DOUB Y N 9  
A1A0I C11 C10  SING Y N 10 
A1A0I C12 C11  DOUB Y N 11 
A1A0I C02 C12  SING Y N 12 
A1A0I C04 N08  SING Y N 13 
A1A0I C10 H101 SING N N 14 
A1A0I N06 H061 SING N N 15 
A1A0I C09 H091 SING N N 16 
A1A0I C11 H111 SING N N 17 
A1A0I C12 H121 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 
A1A0I SMILES           ACDLabs              12.01 "Ic1ccccc1c1n[NH]nn1"                                                   
A1A0I InChI            InChI                1.06  "InChI=1S/C7H5IN4/c8-6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)" 
A1A0I InChIKey         InChI                1.06  BISBCDUUTDMGBR-UHFFFAOYSA-N                                             
A1A0I SMILES_CANONICAL CACTVS               3.385 "Ic1ccccc1c2n[nH]nn2"                                                   
A1A0I SMILES           CACTVS               3.385 "Ic1ccccc1c2n[nH]nn2"                                                   
A1A0I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)c2n[nH]nn2)I"                                               
A1A0I SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)c2n[nH]nn2)I"                                               
# 
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 
A1A0I "SYSTEMATIC NAME" ACDLabs              12.01 "5-(2-iodophenyl)-2H-tetrazole"               
A1A0I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-(2-iodanylphenyl)-2~{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 
A1A0I "Create component" 2024-07-30 RCSB 
A1A0I "Initial release"  2024-11-20 RCSB 
# 
