data_A1H0G
# 
_chem_comp.id                                    A1H0G 
_chem_comp.name                                  1-benzothiophen-5-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 N S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-15 
_chem_comp.pdbx_modified_date                    2024-06-14 
_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                        149.213 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H0G 
_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        8RF2 
_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 
A1H0G C1 C1 C 0 1 Y N N N N N 16.449 -14.310 1.914 -2.184 0.114  -0.002 C1 A1H0G 1  
A1H0G C2 C2 C 0 1 Y N N N N N 17.008 -13.355 2.779 -1.222 1.099  -0.002 C2 A1H0G 2  
A1H0G C3 C3 C 0 1 Y N N N N N 16.297 -12.974 3.911 0.148  0.757  -0.001 C3 A1H0G 3  
A1H0G C4 C4 C 0 1 Y N N N N N 16.666 -12.010 4.946 1.313  1.627  -0.000 C4 A1H0G 4  
A1H0G C5 C5 C 0 1 Y N N N N N 15.736 -11.815 5.890 2.473  1.000  0.001  C5 A1H0G 5  
A1H0G C6 C6 C 0 1 Y N N N N N 15.047 -13.536 4.173 0.507  -0.594 -0.001 C6 A1H0G 6  
A1H0G C7 C7 C 0 1 Y N N N N N 14.490 -14.481 3.324 -0.485 -1.579 -0.001 C7 A1H0G 7  
A1H0G C8 C8 C 0 1 Y N N N N N 15.197 -14.863 2.200 -1.814 -1.230 -0.001 C8 A1H0G 8  
A1H0G N1 N1 N 0 1 N N N N N N 17.114 -14.708 0.794 -3.539 0.463  0.003  N1 A1H0G 9  
A1H0G S1 S1 S 0 1 Y N N N N N 14.389 -12.882 5.643 2.260  -0.740 0.001  S1 A1H0G 10 
A1H0G H1 H1 H 0 1 N N N N N N 17.975 -12.923 2.568 -1.516 2.138  -0.002 H1 A1H0G 11 
A1H0G H2 H2 H 0 1 N N N N N N 17.615 -11.495 4.949 1.234  2.704  -0.001 H2 A1H0G 12 
A1H0G H3 H3 H 0 1 N N N N N N 15.813 -11.095 6.692 3.432  1.496  0.001  H3 A1H0G 13 
A1H0G H4 H4 H 0 1 N N N N N N 13.522 -14.910 3.537 -0.204 -2.622 -0.000 H4 A1H0G 14 
A1H0G H5 H5 H 0 1 N N N N N N 14.776 -15.600 1.532 -2.573 -1.998 -0.002 H5 A1H0G 15 
A1H0G H6 H6 H 0 1 N N N N N N 17.987 -14.223 0.734 -4.219 -0.229 0.007  H6 A1H0G 16 
A1H0G H7 H7 H 0 1 N N N N N N 17.282 -15.693 0.839 -3.799 1.398  0.003  H7 A1H0G 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 
A1H0G N1 C1 SING N N 1  
A1H0G C1 C8 DOUB Y N 2  
A1H0G C1 C2 SING Y N 3  
A1H0G C8 C7 SING Y N 4  
A1H0G C2 C3 DOUB Y N 5  
A1H0G C7 C6 DOUB Y N 6  
A1H0G C3 C6 SING Y N 7  
A1H0G C3 C4 SING Y N 8  
A1H0G C6 S1 SING Y N 9  
A1H0G C4 C5 DOUB Y N 10 
A1H0G S1 C5 SING Y N 11 
A1H0G C2 H1 SING N N 12 
A1H0G C4 H2 SING N N 13 
A1H0G C5 H3 SING N N 14 
A1H0G C7 H4 SING N N 15 
A1H0G C8 H5 SING N N 16 
A1H0G N1 H6 SING N N 17 
A1H0G N1 H7 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 
A1H0G InChI            InChI                1.06  "InChI=1S/C8H7NS/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H,9H2" 
A1H0G InChIKey         InChI                1.06  ZUPYTANKWDPRDP-UHFFFAOYSA-N                           
A1H0G SMILES_CANONICAL CACTVS               3.385 Nc1ccc2sccc2c1                                        
A1H0G SMILES           CACTVS               3.385 Nc1ccc2sccc2c1                                        
A1H0G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(ccs2)cc1N"                                    
A1H0G SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(ccs2)cc1N"                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1H0G 
_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        1-benzothiophen-5-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 
A1H0G "Create component" 2023-12-15 PDBE 
A1H0G "Initial release"  2024-06-19 RCSB 
# 
