data_A1CDT
# 
_chem_comp.id                                    A1CDT 
_chem_comp.name                                  "N-(2-aminoethyl)thiophene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H10 N2 O 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                    2025-10-31 
_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                        170.232 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CDT 
_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        7IB1 
_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 
A1CDT N1  N1  N 0 1 N N N N N N 18.497 -27.897 32.060 4.907  0.387  -0.020 N1  A1CDT 1  
A1CDT C5  C1  C 0 1 N N N N N N 16.710 -30.951 34.819 0.182  -0.815 -0.007 C5  A1CDT 2  
A1CDT C7  C2  C 0 1 Y N N N N N 16.222 -32.220 35.394 -1.211 -0.360 -0.002 C7  A1CDT 3  
A1CDT C8  C3  C 0 1 Y N N N N N 15.746 -33.371 34.749 -2.310 -1.172 0.005  C8  A1CDT 4  
A1CDT C10 C4  C 0 1 Y N N N N N 15.441 -33.958 36.962 -3.378 0.853  0.004  C10 A1CDT 5  
A1CDT C2  C5  C 0 1 N N N N N N 18.258 -29.150 32.812 3.510  0.843  -0.015 C2  A1CDT 6  
A1CDT C3  C6  C 0 1 N N N N N N 16.784 -29.493 32.838 2.578  -0.370 -0.014 C3  A1CDT 7  
A1CDT C9  C7  C 0 1 Y N N N N N 15.301 -34.356 35.687 -3.498 -0.480 0.009  C9  A1CDT 8  
A1CDT N4  N2  N 0 1 N N N N N N 16.495 -30.753 33.515 1.185  0.085  -0.009 N4  A1CDT 9  
A1CDT O6  O1  O 0 1 N N N N N N 17.304 -30.138 35.529 0.433  -2.006 -0.010 O6  A1CDT 10 
A1CDT S11 S1  S 0 1 Y N N N N N 16.109 -32.385 37.100 -1.736 1.318  0.003  S11 A1CDT 11 
A1CDT H1B H1  H 0 1 N N N N N N 19.476 -27.691 32.056 5.543  1.170  -0.021 H1B A1CDT 12 
A1CDT H1A H2  H 0 1 N N N N N N 18.176 -28.007 31.119 5.089  -0.227 0.760  H1A A1CDT 13 
A1CDT H8  H4  H 0 1 N N N N N N 15.719 -33.498 33.677 -2.252 -2.251 0.008  H8  A1CDT 14 
A1CDT H10 H5  H 0 1 N N N N N N 15.162 -34.565 37.811 -4.209 1.543  0.007  H10 A1CDT 15 
A1CDT H2B H6  H 0 1 N N N N N N 18.810 -29.970 32.330 3.327  1.443  0.877  H2B A1CDT 16 
A1CDT H2A H7  H 0 1 N N N N N N 18.617 -29.024 33.844 3.322  1.446  -0.903 H2A A1CDT 17 
A1CDT H3A H8  H 0 1 N N N N N N 16.247 -28.686 33.358 2.761  -0.969 -0.906 H3A A1CDT 18 
A1CDT H3B H9  H 0 1 N N N N N N 16.424 -29.564 31.801 2.766  -0.972 0.874  H3B A1CDT 19 
A1CDT H9  H10 H 0 1 N N N N N N 14.896 -35.316 35.401 -4.458 -0.975 0.014  H9  A1CDT 20 
A1CDT H4  H11 H 0 1 N N N N N N 16.117 -31.506 32.976 0.985  1.034  -0.007 H4  A1CDT 21 
# 
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 
A1CDT N1  C2  SING N N 1  
A1CDT C2  C3  SING N N 2  
A1CDT C3  N4  SING N N 3  
A1CDT N4  C5  SING N N 4  
A1CDT C8  C7  DOUB Y N 5  
A1CDT C8  C9  SING Y N 6  
A1CDT C5  C7  SING N N 7  
A1CDT C5  O6  DOUB N N 8  
A1CDT C7  S11 SING Y N 9  
A1CDT C9  C10 DOUB Y N 10 
A1CDT C10 S11 SING Y N 11 
A1CDT N1  H1B SING N N 12 
A1CDT N1  H1A SING N N 13 
A1CDT C8  H8  SING N N 14 
A1CDT C10 H10 SING N N 15 
A1CDT C2  H2B SING N N 16 
A1CDT C2  H2A SING N N 17 
A1CDT C3  H3A SING N N 18 
A1CDT C3  H3B SING N N 19 
A1CDT C9  H9  SING N N 20 
A1CDT N4  H4  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 
A1CDT SMILES           ACDLabs              14.52   "O=C(NCCN)c1cccs1"                                                       
A1CDT InChI            InChI                1.06    "InChI=1S/C7H10N2OS/c8-3-4-9-7(10)6-2-1-5-11-6/h1-2,5H,3-4,8H2,(H,9,10)" 
A1CDT InChIKey         InChI                1.06    HKAFVQQLGBEDEZ-UHFFFAOYSA-N                                              
A1CDT SMILES_CANONICAL CACTVS               3.385   "NCCNC(=O)c1sccc1"                                                       
A1CDT SMILES           CACTVS               3.385   "NCCNC(=O)c1sccc1"                                                       
A1CDT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(sc1)C(=O)NCCN"                                                     
A1CDT SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(sc1)C(=O)NCCN"                                                     
# 
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 
A1CDT "SYSTEMATIC NAME" ACDLabs              14.52   "N-(2-aminoethyl)thiophene-2-carboxamide"     
A1CDT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(2-azanylethyl)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 
A1CDT "Create component" 2025-05-21 RCSB 
A1CDT "Initial release"  2025-11-05 RCSB 
# 
