data_A1AJO
# 
_chem_comp.id                                    A1AJO 
_chem_comp.name                                  "5-(thiophen-2-yl)-4H-1,2,4-triazol-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        166.204 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJO 
_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        7H1Q 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AJO N1 N1 N 0 1 Y N N N N N -4.591  5.300 -19.925 2.544  -1.109 0.004  N1 A1AJO 1  
A1AJO N3 N2 N 0 1 Y N N N N N -5.433  5.529 -17.878 1.442  0.746  -0.004 N3 A1AJO 2  
A1AJO C4 C1 C 0 1 Y N N N N N -10.153 4.933 -18.525 -3.078 -0.984 -0.004 C4 A1AJO 3  
A1AJO C5 C2 C 0 1 Y N N N N N -9.988  5.108 -17.201 -3.346 0.326  0.002  C5 A1AJO 4  
A1AJO N  N3 N 0 1 N N N N N N -3.072  5.607 -18.114 3.893  0.886  -0.001 N  A1AJO 5  
A1AJO C  C3 C 0 1 Y N N N N N -4.294  5.492 -18.640 2.692  0.196  -0.000 C  A1AJO 6  
A1AJO C1 C4 C 0 1 Y N N N N N -6.456  5.331 -18.771 0.568  -0.318 -0.002 C1 A1AJO 7  
A1AJO N2 N4 N 0 1 Y N N N N N -5.979  5.201 -20.001 1.296  -1.413 0.003  N2 A1AJO 8  
A1AJO C2 C5 C 0 1 Y N N N N N -7.861  5.239 -18.412 -0.902 -0.244 -0.004 C2 A1AJO 9  
A1AJO S  S1 S 0 1 Y N N N N N -8.364  5.372 -16.780 -1.844 1.242  0.003  S  A1AJO 10 
A1AJO C3 C6 C 0 1 Y N N N N N -8.933  5.013 -19.226 -1.737 -1.306 -0.001 C3 A1AJO 11 
A1AJO H2 H1 H 0 1 N N N N N N -5.503  5.669 -16.890 1.217  1.690  -0.008 H2 A1AJO 12 
A1AJO H4 H2 H 0 1 N N N N N N -11.108 4.752 -18.995 -3.854 -1.734 -0.005 H4 A1AJO 13 
A1AJO H5 H3 H 0 1 N N N N N N -10.797 5.083 -16.486 -4.336 0.757  0.004  H5 A1AJO 14 
A1AJO H1 H4 H 0 1 N N N N N N -2.388  5.527 -18.839 3.895  1.855  -0.005 H1 A1AJO 15 
A1AJO H  H5 H 0 1 N N N N N N -2.983  6.498 -17.669 4.732  0.399  0.002  H  A1AJO 16 
A1AJO H3 H6 H 0 1 N N N N N N -8.854  4.906 -20.298 -1.383 -2.326 -0.004 H3 A1AJO 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 
A1AJO C  N  SING N N 1  
A1AJO C  N1 DOUB Y N 2  
A1AJO N1 N2 SING Y N 3  
A1AJO N2 C1 DOUB Y N 4  
A1AJO C1 N3 SING Y N 5  
A1AJO N3 C  SING Y N 6  
A1AJO C2 C1 SING N N 7  
A1AJO C2 C3 DOUB Y N 8  
A1AJO C3 C4 SING Y N 9  
A1AJO C4 C5 DOUB Y N 10 
A1AJO C5 S  SING Y N 11 
A1AJO S  C2 SING Y N 12 
A1AJO N3 H2 SING N N 13 
A1AJO C4 H4 SING N N 14 
A1AJO C5 H5 SING N N 15 
A1AJO N  H1 SING N N 16 
A1AJO N  H  SING N N 17 
A1AJO C3 H3 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 
A1AJO SMILES           ACDLabs              12.01 "Nc1nnc([NH]1)c1cccs1"                                              
A1AJO InChI            InChI                1.06  "InChI=1S/C6H6N4S/c7-6-8-5(9-10-6)4-2-1-3-11-4/h1-3H,(H3,7,8,9,10)" 
A1AJO InChIKey         InChI                1.06  XMLRXJVRTGHHIJ-UHFFFAOYSA-N                                         
A1AJO SMILES_CANONICAL CACTVS               3.385 "Nc1[nH]c(nn1)c2sccc2"                                              
A1AJO SMILES           CACTVS               3.385 "Nc1[nH]c(nn1)c2sccc2"                                              
A1AJO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)c2[nH]c(nn2)N"                                            
A1AJO SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)c2[nH]c(nn2)N"                                            
# 
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 
A1AJO "SYSTEMATIC NAME" ACDLabs              12.01 "5-(thiophen-2-yl)-4H-1,2,4-triazol-3-amine"  
A1AJO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-thiophen-2-yl-4~{H}-1,2,4-triazol-3-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJO "Create component" 2024-04-03 RCSB 
A1AJO "Initial release"  2024-05-08 RCSB 
# 
