data_A1H8Q
# 
_chem_comp.id                                    A1H8Q 
_chem_comp.name                                  "~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)thiophene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 N5 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-18 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        223.255 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H8Q 
_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        9F0I 
_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 
A1H8Q C1  C1 C 0 1 Y N N N N N -2.349 -1.394 -23.802 1.313  0.024  -0.161 C1  A1H8Q 1  
A1H8Q N6  N1 N 0 1 Y N N N N N -2.805 -3.138 -22.637 3.108  -1.148 -0.154 N6  A1H8Q 2  
A1H8Q C7  C2 C 0 1 N N N N N N -1.428 0.390  -25.109 -0.973 -0.611 0.005  C7  A1H8Q 3  
A1H8Q C8  C3 C 0 1 Y N N N N N -1.482 1.805  -25.445 -2.396 -0.262 0.044  C8  A1H8Q 4  
A1H8Q C9  C4 C 0 1 Y N N N N N -2.370 2.718  -24.942 -3.427 -1.150 0.170  C9  A1H8Q 5  
A1H8Q C12 C5 C 0 1 Y N N N N N -2.194 3.986  -25.452 -4.663 -0.549 0.179  C12 A1H8Q 6  
A1H8Q C13 C6 C 0 1 Y N N N N N -1.193 4.099  -26.335 -4.648 0.784  0.064  C13 A1H8Q 7  
A1H8Q C14 C7 C 0 1 N N N N N N -1.935 -4.962 -24.066 4.860  0.563  -0.395 C14 A1H8Q 8  
A1H8Q C15 C8 C 0 1 N N N N N N -0.770 -5.429 -23.198 5.415  0.856  1.000  C15 A1H8Q 9  
A1H8Q N2  N2 N 0 1 Y N N N N N -2.893 -1.839 -22.675 1.826  -1.204 -0.081 N2  A1H8Q 10 
A1H8Q N3  N3 N 0 1 Y N N N N N -1.910 -2.433 -24.481 2.318  0.865  -0.288 N3  A1H8Q 11 
A1H8Q N4  N4 N 0 1 N N N N N N -2.286 -0.058 -24.186 -0.045 0.357  -0.124 N4  A1H8Q 12 
A1H8Q N5  N5 N 0 1 Y N N N N N -2.229 -3.559 -23.710 3.482  0.079  -0.281 N5  A1H8Q 13 
A1H8Q O10 O1 O 0 1 N N N N N N -0.628 -0.350 -25.654 -0.630 -1.776 0.088  O10 A1H8Q 14 
A1H8Q S11 S1 S 0 1 Y N N N N N -0.411 2.602  -26.585 -3.049 1.367  -0.057 S11 A1H8Q 15 
A1H8Q H1  H1 H 0 1 N N N N N N -3.132 2.469  -24.218 -3.284 -2.217 0.255  H1  A1H8Q 16 
A1H8Q H2  H2 H 0 1 N N N N N N -2.814 4.822  -25.163 -5.581 -1.113 0.271  H2  A1H8Q 17 
A1H8Q H3  H3 H 0 1 N N N N N N -0.916 5.020  -26.826 -5.530 1.407  0.053  H3  A1H8Q 18 
A1H8Q H4  H4 H 0 1 N N N N N N -2.818 -5.589 -23.876 4.876  1.475  -0.992 H4  A1H8Q 19 
A1H8Q H5  H5 H 0 1 N N N N N N -1.660 -5.029 -25.129 5.473  -0.198 -0.878 H5  A1H8Q 20 
A1H8Q H6  H6 H 0 1 N N N N N N -0.527 -6.474 -23.441 4.802  1.617  1.483  H6  A1H8Q 21 
A1H8Q H7  H7 H 0 1 N N N N N N 0.108  -4.794 -23.390 5.398  -0.056 1.597  H7  A1H8Q 22 
A1H8Q H8  H8 H 0 1 N N N N N N -1.051 -5.355 -22.137 6.440  1.216  0.915  H8  A1H8Q 23 
A1H8Q H9  H9 H 0 1 N N N N N N -2.908 0.595  -23.754 -0.318 1.286  -0.190 H9  A1H8Q 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 
A1H8Q S11 C13 SING Y N 1  
A1H8Q S11 C8  SING Y N 2  
A1H8Q C13 C12 DOUB Y N 3  
A1H8Q O10 C7  DOUB N N 4  
A1H8Q C12 C9  SING Y N 5  
A1H8Q C8  C7  SING N N 6  
A1H8Q C8  C9  DOUB Y N 7  
A1H8Q C7  N4  SING N N 8  
A1H8Q N3  C1  DOUB Y N 9  
A1H8Q N3  N5  SING Y N 10 
A1H8Q N4  C1  SING N N 11 
A1H8Q C14 N5  SING N N 12 
A1H8Q C14 C15 SING N N 13 
A1H8Q C1  N2  SING Y N 14 
A1H8Q N5  N6  SING Y N 15 
A1H8Q N2  N6  DOUB Y N 16 
A1H8Q C9  H1  SING N N 17 
A1H8Q C12 H2  SING N N 18 
A1H8Q C13 H3  SING N N 19 
A1H8Q C14 H4  SING N N 20 
A1H8Q C14 H5  SING N N 21 
A1H8Q C15 H6  SING N N 22 
A1H8Q C15 H7  SING N N 23 
A1H8Q C15 H8  SING N N 24 
A1H8Q N4  H9  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 
A1H8Q InChI            InChI                1.06  "InChI=1S/C8H9N5OS/c1-2-13-11-8(10-12-13)9-7(14)6-4-3-5-15-6/h3-5H,2H2,1H3,(H,9,11,14)" 
A1H8Q InChIKey         InChI                1.06  ZYKKUUSFFJTRPG-UHFFFAOYSA-N                                                             
A1H8Q SMILES_CANONICAL CACTVS               3.385 "CCn1nnc(NC(=O)c2sccc2)n1"                                                              
A1H8Q SMILES           CACTVS               3.385 "CCn1nnc(NC(=O)c2sccc2)n1"                                                              
A1H8Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1nc(nn1)NC(=O)c2cccs2"                                                              
A1H8Q SMILES           "OpenEye OEToolkits" 2.0.7 "CCn1nc(nn1)NC(=O)c2cccs2"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1H8Q 
_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}-(2-ethyl-1,2,3,4-tetrazol-5-yl)thiophene-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H8Q "Create component" 2024-04-18 PDBE 
A1H8Q "Initial release"  2025-04-30 RCSB 
# 
