data_A1H40
# 
_chem_comp.id                                    A1H40 
_chem_comp.name                                  "3-(1~{H}-1,2,3,4-tetrazol-5-yl)benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-20 
_chem_comp.pdbx_modified_date                    2024-08-30 
_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                        190.159 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H40 
_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        8S3B 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H40 C07 C1 C 0 1 Y N N N N N 101.787 26.726 86.144 0.555  -0.497 0.004  C07 A1H40 1  
A1H40 C08 C2 C 0 1 Y N N N N N 102.048 25.402 85.498 1.942  0.021  0.004  C08 A1H40 2  
A1H40 C09 C3 C 0 1 Y N N N N N 101.868 28.996 85.552 -1.823 -0.108 -0.005 C09 A1H40 3  
A1H40 C10 C4 C 0 1 Y N N N N N 102.027 27.696 85.223 -0.520 0.388  0.001  C10 A1H40 4  
A1H40 C11 C5 C 0 1 Y N N N N N 101.409 26.994 87.437 0.322  -1.873 0.000  C11 A1H40 5  
A1H40 C12 C6 C 0 1 Y N N N N N 101.492 29.304 86.856 -2.042 -1.488 0.002  C12 A1H40 6  
A1H40 C13 C7 C 0 1 N N N N N N 102.211 29.941 84.400 -2.970 0.824  -0.002 C13 A1H40 7  
A1H40 C14 C8 C 0 1 Y N N N N N 101.247 28.312 87.796 -0.971 -2.359 -0.001 C14 A1H40 8  
A1H40 N03 N1 N 0 1 Y N N N N N 101.760 25.173 84.190 3.078  -0.719 -0.004 N03 A1H40 9  
A1H40 N04 N2 N 0 1 Y N N N N N 102.676 24.312 86.011 2.304  1.286  0.006  N04 A1H40 10 
A1H40 N05 N3 N 0 1 Y N N N N N 102.170 23.918 83.913 4.127  0.218  -0.006 N05 A1H40 11 
A1H40 N06 N4 N 0 1 Y N N N N N 102.719 23.412 85.003 3.585  1.387  0.005  N06 A1H40 12 
A1H40 O01 O1 O 0 1 N N N N N N 103.269 29.667 83.748 -2.778 2.023  -0.008 O01 A1H40 13 
A1H40 O02 O2 O 0 1 N N N N N N 101.524 30.948 84.088 -4.228 0.343  0.007  O02 A1H40 14 
A1H40 H1  H1 H 0 1 N N N N N N 102.345 27.427 84.227 -0.345 1.454  0.004  H1  A1H40 15 
A1H40 H2  H2 H 0 1 N N N N N N 101.245 26.197 88.147 1.156  -2.560 -0.002 H2  A1H40 16 
A1H40 H3  H3 H 0 1 N N N N N N 101.388 30.340 87.144 -3.050 -1.874 -0.003 H3  A1H40 17 
A1H40 H4  H4 H 0 1 N N N N N N 100.933 28.572 88.796 -1.145 -3.424 -0.004 H4  A1H40 18 
A1H40 H5  H5 H 0 1 N N N N N N 101.327 25.812 83.554 3.152  -1.686 -0.007 H5  A1H40 19 
A1H40 H6  H6 H 0 1 N N N N N N 101.928 31.392 83.352 -4.946 0.991  0.009  H6  A1H40 20 
# 
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 
A1H40 O01 C13 DOUB N N 1  
A1H40 N05 N03 SING Y N 2  
A1H40 N05 N06 DOUB Y N 3  
A1H40 O02 C13 SING N N 4  
A1H40 N03 C08 SING Y N 5  
A1H40 C13 C09 SING N N 6  
A1H40 N06 N04 SING Y N 7  
A1H40 C10 C09 DOUB Y N 8  
A1H40 C10 C07 SING Y N 9  
A1H40 C08 N04 DOUB Y N 10 
A1H40 C08 C07 SING N N 11 
A1H40 C09 C12 SING Y N 12 
A1H40 C07 C11 DOUB Y N 13 
A1H40 C12 C14 DOUB Y N 14 
A1H40 C11 C14 SING Y N 15 
A1H40 C10 H1  SING N N 16 
A1H40 C11 H2  SING N N 17 
A1H40 C12 H3  SING N N 18 
A1H40 C14 H4  SING N N 19 
A1H40 N03 H5  SING N N 20 
A1H40 O02 H6  SING N N 21 
# 
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 
A1H40 InChI            InChI                1.06  "InChI=1S/C8H6N4O2/c13-8(14)6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,(H,13,14)(H,9,10,11,12)" 
A1H40 InChIKey         InChI                1.06  MIERACSHCALJOM-UHFFFAOYSA-N                                                             
A1H40 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cccc(c1)c2[nH]nnn2"                                                            
A1H40 SMILES           CACTVS               3.385 "OC(=O)c1cccc(c1)c2[nH]nnn2"                                                            
A1H40 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)O)c2[nH]nnn2"                                                          
A1H40 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)O)c2[nH]nnn2"                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1H40 
_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        "3-(1~{H}-1,2,3,4-tetrazol-5-yl)benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H40 "Create component" 2024-02-20 PDBE 
A1H40 "Initial release"  2024-09-04 RCSB 
# 
