data_A1AYJ
# 
_chem_comp.id                                    A1AYJ 
_chem_comp.name                                  "N-cycloheptyl-N'-(2-hydroxyethyl)thiourea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H20 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                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        216.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYJ 
_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        7HBM 
_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 
A1AYJ C1  C1  C 0 1 N N N N N N 6.549 35.321 28.039 4.841  -0.437 0.185  C1  A1AYJ 1  
A1AYJ C10 C2  C 0 1 N N N N N N 5.431 30.643 23.926 -1.632 0.368  -1.065 C10 A1AYJ 2  
A1AYJ C2  C3  C 0 1 N N N N N N 7.082 35.437 26.633 3.562  0.392  0.324  C2  A1AYJ 3  
A1AYJ C3  C4  C 0 1 N N N N N N 5.792 34.242 24.921 1.153  0.034  0.263  C3  A1AYJ 4  
A1AYJ C4  C5  C 0 1 N N N N N N 6.222 31.788 24.571 -1.271 -0.209 0.221  C4  A1AYJ 5  
A1AYJ C5  C6  C 0 1 N N N N N N 7.718 31.793 24.225 -2.244 -1.323 0.659  C5  A1AYJ 6  
A1AYJ C6  C7  C 0 1 N N N N N N 8.018 31.931 22.743 -3.475 -0.680 1.240  C6  A1AYJ 7  
A1AYJ C7  C8  C 0 1 N N N N N N 7.236 31.013 21.815 -4.596 -0.506 0.197  C7  A1AYJ 8  
A1AYJ C8  C9  C 0 1 N N N N N N 7.081 29.574 22.288 -4.072 -0.024 -1.169 C8  A1AYJ 9  
A1AYJ C9  C10 C 0 1 N N N N N N 6.284 29.433 23.577 -3.019 1.043  -1.036 C9  A1AYJ 10 
A1AYJ N1  N1  N 0 1 N N N N N N 6.767 34.270 25.824 2.395  -0.481 0.177  N1  A1AYJ 11 
A1AYJ N2  N2  N 0 1 N N N N N N 5.569 33.071 24.288 0.079  -0.769 0.127  N2  A1AYJ 12 
A1AYJ O1  O1  O 0 1 N N N N N N 5.140 35.479 28.154 4.926  -0.962 -1.141 O1  A1AYJ 13 
A1AYJ S1  S1  S 0 1 N N N N N N 4.834 35.592 24.642 0.939  1.709  0.544  S1  A1AYJ 14 
A1AYJ H2  H1  H 0 1 N N N N N N 7.032 36.095 28.654 5.707  0.195  0.382  H2  A1AYJ 15 
A1AYJ H3  H2  H 0 1 N N N N N N 6.815 34.326 28.426 4.820  -1.259 0.900  H3  A1AYJ 16 
A1AYJ H20 H3  H 0 1 N N N N N N 4.966 31.019 23.002 -0.883 1.112  -1.341 H20 A1AYJ 17 
A1AYJ H19 H4  H 0 1 N N N N N N 4.646 30.324 24.628 -1.639 -0.421 -1.817 H19 A1AYJ 18 
A1AYJ H4  H5  H 0 1 N N N N N N 6.639 36.326 26.159 3.541  0.865  1.305  H4  A1AYJ 19 
A1AYJ H5  H6  H 0 1 N N N N N N 8.175 35.552 26.678 3.542  1.160  -0.450 H5  A1AYJ 20 
A1AYJ H8  H7  H 0 1 N N N N N N 6.160 31.630 25.658 -1.273 0.578  0.975  H8  A1AYJ 21 
A1AYJ H9  H8  H 0 1 N N N N N N 8.190 32.635 24.752 -2.520 -1.929 -0.204 H9  A1AYJ 22 
A1AYJ H10 H9  H 0 1 N N N N N N 8.156 30.848 24.578 -1.768 -1.949 1.413  H10 A1AYJ 23 
A1AYJ H11 H10 H 0 1 N N N N N N 7.801 32.969 22.451 -3.846 -1.301 2.055  H11 A1AYJ 24 
A1AYJ H12 H11 H 0 1 N N N N N N 9.089 31.725 22.596 -3.208 0.299  1.638  H12 A1AYJ 25 
A1AYJ H13 H12 H 0 1 N N N N N N 6.229 31.438 21.689 -5.103 -1.461 0.063  H13 A1AYJ 26 
A1AYJ H14 H13 H 0 1 N N N N N N 7.751 30.996 20.843 -5.316 0.222  0.574  H14 A1AYJ 27 
A1AYJ H16 H14 H 0 1 N N N N N N 6.569 29.003 21.499 -3.648 -0.875 -1.703 H16 A1AYJ 28 
A1AYJ H15 H15 H 0 1 N N N N N N 8.084 29.153 22.453 -4.906 0.372  -1.747 H15 A1AYJ 29 
A1AYJ H18 H16 H 0 1 N N N N N N 5.620 28.562 23.477 -3.151 1.573  -0.093 H18 A1AYJ 30 
A1AYJ H17 H17 H 0 1 N N N N N N 6.992 29.262 24.402 -3.101 1.744  -1.867 H17 A1AYJ 31 
A1AYJ H6  H18 H 0 1 N N N N N N 7.314 33.443 25.954 2.517  -1.430 0.018  H6  A1AYJ 32 
A1AYJ H7  H19 H 0 1 N N N N N N 4.891 33.079 23.553 0.201  -1.718 -0.032 H7  A1AYJ 33 
A1AYJ H1  H20 H 0 1 N N N N N N 4.885 35.393 29.065 5.714  -1.500 -1.301 H1  A1AYJ 34 
# 
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 
A1AYJ O1  C1  SING N N 1  
A1AYJ C1  C2  SING N N 2  
A1AYJ C2  N1  SING N N 3  
A1AYJ N1  C3  SING N N 4  
A1AYJ C3  S1  DOUB N N 5  
A1AYJ C3  N2  SING N N 6  
A1AYJ N2  C4  SING N N 7  
A1AYJ C4  C5  SING N N 8  
A1AYJ C5  C6  SING N N 9  
A1AYJ C6  C7  SING N N 10 
A1AYJ C7  C8  SING N N 11 
A1AYJ C8  C9  SING N N 12 
A1AYJ C9  C10 SING N N 13 
A1AYJ C4  C10 SING N N 14 
A1AYJ C1  H2  SING N N 15 
A1AYJ C1  H3  SING N N 16 
A1AYJ C10 H20 SING N N 17 
A1AYJ C10 H19 SING N N 18 
A1AYJ C2  H4  SING N N 19 
A1AYJ C2  H5  SING N N 20 
A1AYJ C4  H8  SING N N 21 
A1AYJ C5  H9  SING N N 22 
A1AYJ C5  H10 SING N N 23 
A1AYJ C6  H11 SING N N 24 
A1AYJ C6  H12 SING N N 25 
A1AYJ C7  H13 SING N N 26 
A1AYJ C7  H14 SING N N 27 
A1AYJ C8  H16 SING N N 28 
A1AYJ C8  H15 SING N N 29 
A1AYJ C9  H18 SING N N 30 
A1AYJ C9  H17 SING N N 31 
A1AYJ N1  H6  SING N N 32 
A1AYJ N2  H7  SING N N 33 
A1AYJ O1  H1  SING N N 34 
# 
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 
A1AYJ SMILES           ACDLabs              12.01 "OCCNC(=S)NC1CCCCCC1"                                                                
A1AYJ InChI            InChI                1.06  "InChI=1S/C10H20N2OS/c13-8-7-11-10(14)12-9-5-3-1-2-4-6-9/h9,13H,1-8H2,(H2,11,12,14)" 
A1AYJ InChIKey         InChI                1.06  XZVAQQCCBIIANR-UHFFFAOYSA-N                                                          
A1AYJ SMILES_CANONICAL CACTVS               3.385 "OCCNC(=S)NC1CCCCCC1"                                                                
A1AYJ SMILES           CACTVS               3.385 "OCCNC(=S)NC1CCCCCC1"                                                                
A1AYJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCCC(CC1)NC(=S)NCCO"                                                              
A1AYJ SMILES           "OpenEye OEToolkits" 2.0.7 "C1CCCC(CC1)NC(=S)NCCO"                                                              
# 
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 
A1AYJ "SYSTEMATIC NAME" ACDLabs              12.01 "N-cycloheptyl-N'-(2-hydroxyethyl)thiourea" 
A1AYJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-cycloheptyl-3-(2-hydroxyethyl)thiourea"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AYJ "Create component" 2024-07-11 RCSB 
A1AYJ "Initial release"  2025-03-26 RCSB 
# 
