data_A1CD1
# 
_chem_comp.id                                    A1CD1 
_chem_comp.name                                  "2-(5-methylthiophen-2-yl)ethan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-21 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        141.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CD1 
_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        7IAR 
_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 
A1CD1 C4  C1  C 0 1 Y N N N N N 15.735 -32.968 34.874 -0.298 1.420  -0.187 C4  A1CD1 1  
A1CD1 C5  C2  C 0 1 Y N N N N N 16.229 -31.694 34.851 0.335  0.261  -0.376 C5  A1CD1 2  
A1CD1 C6  C3  C 0 1 N N N N N N 16.740 -30.881 33.701 1.800  0.113  -0.695 C6  A1CD1 3  
A1CD1 C7  C4  C 0 1 N N N N N N 15.826 -29.737 33.303 2.596  -0.003 0.607  C7  A1CD1 4  
A1CD1 C1  C5  C 0 1 N N N N N N 15.159 -32.489 38.573 -3.542 -0.329 0.418  C1  A1CD1 5  
A1CD1 C2  C6  C 0 1 Y N N N N N 15.543 -32.448 37.125 -2.114 0.058  0.132  C2  A1CD1 6  
A1CD1 C3  C7  C 0 1 Y N N N N N 15.350 -33.389 36.167 -1.648 1.308  0.095  C3  A1CD1 7  
A1CD1 N8  N1  N 0 1 N N N N N N 16.286 -29.088 32.031 4.024  -0.147 0.296  N8  A1CD1 8  
A1CD1 S9  S1  S 0 1 Y N N N N N 16.217 -31.017 36.437 -0.803 -1.068 -0.195 S9  A1CD1 9  
A1CD1 H4  H1  H 0 1 N N N N N N 15.648 -33.589 33.995 0.206  2.373  -0.247 H4  A1CD1 10 
A1CD1 H6B H2  H 0 1 N N N N N N 16.861 -31.546 32.833 1.952  -0.785 -1.295 H6B A1CD1 11 
A1CD1 H6A H3  H 0 1 N N N N N N 17.718 -30.462 33.980 2.141  0.985  -1.252 H6A A1CD1 12 
A1CD1 H7B H4  H 0 1 N N N N N N 15.821 -28.986 34.107 2.443  0.894  1.207  H7B A1CD1 13 
A1CD1 H7A H5  H 0 1 N N N N N N 14.807 -30.126 33.159 2.255  -0.875 1.165  H7A A1CD1 14 
A1CD1 H1A H6  H 0 1 N N N N N N 15.379 -31.517 39.039 -4.101 -0.371 -0.517 H1A A1CD1 15 
A1CD1 H1C H7  H 0 1 N N N N N N 14.084 -32.703 38.661 -3.563 -1.307 0.899  H1C A1CD1 16 
A1CD1 H1B H8  H 0 1 N N N N N N 15.733 -33.277 39.082 -3.993 0.411  1.078  H1B A1CD1 17 
A1CD1 H3  H9  H 0 1 N N N N N N 14.941 -34.367 36.373 -2.278 2.168  0.274  H3  A1CD1 18 
A1CD1 H8B H10 H 0 1 N N N N N N 15.666 -28.340 31.795 4.572  -0.226 1.140  H8B A1CD1 19 
A1CD1 H8A H11 H 0 1 N N N N N N 17.210 -28.728 32.156 4.184  -0.936 -0.313 H8A A1CD1 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 
A1CD1 N8 C7  SING N N 1  
A1CD1 C7 C6  SING N N 2  
A1CD1 C6 C5  SING N N 3  
A1CD1 C5 C4  DOUB Y N 4  
A1CD1 C5 S9  SING Y N 5  
A1CD1 C4 C3  SING Y N 6  
A1CD1 C3 C2  DOUB Y N 7  
A1CD1 S9 C2  SING Y N 8  
A1CD1 C2 C1  SING N N 9  
A1CD1 C4 H4  SING N N 10 
A1CD1 C6 H6B SING N N 11 
A1CD1 C6 H6A SING N N 12 
A1CD1 C7 H7B SING N N 13 
A1CD1 C7 H7A SING N N 14 
A1CD1 C1 H1A SING N N 15 
A1CD1 C1 H1C SING N N 16 
A1CD1 C1 H1B SING N N 17 
A1CD1 C3 H3  SING N N 18 
A1CD1 N8 H8B SING N N 19 
A1CD1 N8 H8A SING N N 20 
# 
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 
A1CD1 SMILES           ACDLabs              14.52   "Cc1ccc(CCN)s1"                                           
A1CD1 InChI            InChI                1.06    "InChI=1S/C7H11NS/c1-6-2-3-7(9-6)4-5-8/h2-3H,4-5,8H2,1H3" 
A1CD1 InChIKey         InChI                1.06    VAYWLNRNWZOIAG-UHFFFAOYSA-N                               
A1CD1 SMILES_CANONICAL CACTVS               3.385   "Cc1sc(CCN)cc1"                                           
A1CD1 SMILES           CACTVS               3.385   "Cc1sc(CCN)cc1"                                           
A1CD1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(s1)CCN"                                           
A1CD1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(s1)CCN"                                           
# 
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 
A1CD1 "SYSTEMATIC NAME" ACDLabs              14.52   "2-(5-methylthiophen-2-yl)ethan-1-amine" 
A1CD1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(5-methylthiophen-2-yl)ethanamine"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CD1 "Create component" 2025-05-21 RCSB 
A1CD1 "Initial release"  2025-11-12 RCSB 
# 
