data_A1AW9
# 
_chem_comp.id                                    A1AW9 
_chem_comp.name                                  "N-[(1R,2S,4R)-bicyclo[2.2.1]heptan-2-yl]-N'-[(2S)-1-hydroxybutan-2-yl]thiourea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 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                     2024-07-10 
_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                        242.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AW9 
_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        7HA9 
_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 
A1AW9 C1  C1  C 0 1 N N N N N N 5.105 35.456 28.076 -3.225 2.592  -0.589 C1  A1AW9 1  
A1AW9 C10 C2  C 0 1 N N N N N N 5.414 30.007 23.534 2.635  1.556  -0.273 C10 A1AW9 2  
A1AW9 C11 C3  C 0 1 N N S N N N 6.516 30.600 24.421 2.571  0.153  -0.950 C11 A1AW9 3  
A1AW9 C12 C4  C 0 1 N N N N N N 7.734 29.820 23.935 4.059  -0.318 -0.783 C12 A1AW9 4  
A1AW9 C2  C5  C 0 1 N N N N N N 5.860 36.109 26.945 -3.832 1.322  0.009  C2  A1AW9 5  
A1AW9 C3  C6  C 0 1 N N R N N N 6.988 35.265 26.343 -2.913 0.133  -0.279 C3  A1AW9 6  
A1AW9 C4  C7  C 0 1 N N N N N N 7.864 36.088 25.409 -3.578 -1.156 0.208  C4  A1AW9 7  
A1AW9 C5  C8  C 0 1 N N N N N N 5.611 34.041 24.591 -0.523 -0.278 -0.041 C5  A1AW9 8  
A1AW9 C6  C9  C 0 1 N N R N N N 6.875 32.030 23.959 1.862  -0.756 0.101  C6  A1AW9 9  
A1AW9 C7  C10 C 0 1 N N N N N N 7.639 31.773 22.631 2.897  -0.917 1.239  C7  A1AW9 10 
A1AW9 C8  C11 C 0 1 N N R N N N 7.579 30.257 22.482 4.132  -0.091 0.768  C8  A1AW9 11 
A1AW9 C9  C12 C 0 1 N N N N N N 6.130 29.852 22.181 3.669  1.395  0.865  C9  A1AW9 12 
A1AW9 O1  O1  O 0 1 N N N N N N 8.845 35.267 24.788 -3.921 -1.022 1.589  O1  A1AW9 13 
A1AW9 N1  N1  N 0 1 N N N N N N 6.533 34.092 25.586 -1.639 0.320  0.421  N1  A1AW9 14 
A1AW9 N2  N2  N 0 1 N N N N N N 5.744 32.937 23.835 0.649  -0.106 0.603  N2  A1AW9 15 
A1AW9 S1  S1  S 0 1 N N N N N N 4.513 35.225 24.127 -0.593 -1.256 -1.444 S1  A1AW9 16 
A1AW9 H3  H1  H 0 1 N N N N N N 4.321 36.139 28.437 -3.115 2.471  -1.667 H3  A1AW9 17 
A1AW9 H2  H2  H 0 1 N N N N N N 4.643 34.524 27.718 -3.879 3.439  -0.384 H2  A1AW9 18 
A1AW9 H1  H3  H 0 1 N N N N N N 5.800 35.229 28.898 -2.247 2.773  -0.142 H1  A1AW9 19 
A1AW9 H18 H4  H 0 1 N N N N N N 4.556 30.690 23.455 2.970  2.308  -0.987 H18 A1AW9 20 
A1AW9 H19 H5  H 0 1 N N N N N N 5.074 29.034 23.918 1.660  1.827  0.133  H19 A1AW9 21 
A1AW9 H20 H6  H 0 1 N N N N N N 6.322 30.513 25.500 2.169  0.130  -1.962 H20 A1AW9 22 
A1AW9 H21 H7  H 0 1 N N N N N N 8.675 30.162 24.390 4.188  -1.367 -1.050 H21 A1AW9 23 
A1AW9 H22 H8  H 0 1 N N N N N N 7.634 28.733 24.072 4.753  0.325  -1.325 H22 A1AW9 24 
A1AW9 H5  H9  H 0 1 N N N N N N 5.142 36.339 26.144 -3.942 1.444  1.086  H5  A1AW9 25 
A1AW9 H4  H10 H 0 1 N N N N N N 6.299 37.044 27.323 -4.810 1.141  -0.438 H4  A1AW9 26 
A1AW9 H6  H11 H 0 1 N N N N N N 7.620 34.917 27.173 -2.731 0.065  -1.352 H6  A1AW9 27 
A1AW9 H8  H12 H 0 1 N N N N N N 7.233 36.547 24.633 -4.480 -1.342 -0.374 H8  A1AW9 28 
A1AW9 H7  H13 H 0 1 N N N N N N 8.367 36.877 25.987 -2.888 -1.990 0.085  H7  A1AW9 29 
A1AW9 H12 H14 H 0 1 N N N N N N 7.591 32.448 24.682 1.623  -1.725 -0.335 H12 A1AW9 30 
A1AW9 H14 H15 H 0 1 N N N N N N 7.141 32.272 21.787 2.502  -0.513 2.171  H14 A1AW9 31 
A1AW9 H13 H16 H 0 1 N N N N N N 8.680 32.122 22.701 3.165  -1.966 1.362  H13 A1AW9 32 
A1AW9 H15 H17 H 0 1 N N N N N N 8.324 29.833 21.793 5.078  -0.328 1.256  H15 A1AW9 33 
A1AW9 H16 H18 H 0 1 N N N N N N 5.687 30.517 21.425 4.513  2.067  0.709  H16 A1AW9 34 
A1AW9 H17 H19 H 0 1 N N N N N N 6.080 28.811 21.829 3.203  1.585  1.832  H17 A1AW9 35 
A1AW9 H9  H20 H 0 1 N N N N N N 9.382 35.796 24.210 -4.348 -1.804 1.966  H9  A1AW9 36 
A1AW9 H10 H21 H 0 1 N N N N N N 6.956 33.221 25.835 -1.599 0.874  1.216  H10 A1AW9 37 
A1AW9 H11 H22 H 0 1 N N N N N N 5.036 32.731 23.159 0.689  0.448  1.398  H11 A1AW9 38 
# 
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 
A1AW9 C1  C2  SING N N 1  
A1AW9 C2  C3  SING N N 2  
A1AW9 C3  C4  SING N N 3  
A1AW9 C4  O1  SING N N 4  
A1AW9 C3  N1  SING N N 5  
A1AW9 N1  C5  SING N N 6  
A1AW9 C5  S1  DOUB N N 7  
A1AW9 C5  N2  SING N N 8  
A1AW9 N2  C6  SING N N 9  
A1AW9 C6  C7  SING N N 10 
A1AW9 C7  C8  SING N N 11 
A1AW9 C8  C9  SING N N 12 
A1AW9 C9  C10 SING N N 13 
A1AW9 C10 C11 SING N N 14 
A1AW9 C11 C12 SING N N 15 
A1AW9 C6  C11 SING N N 16 
A1AW9 C8  C12 SING N N 17 
A1AW9 C1  H3  SING N N 18 
A1AW9 C1  H2  SING N N 19 
A1AW9 C1  H1  SING N N 20 
A1AW9 C10 H18 SING N N 21 
A1AW9 C10 H19 SING N N 22 
A1AW9 C11 H20 SING N N 23 
A1AW9 C12 H21 SING N N 24 
A1AW9 C12 H22 SING N N 25 
A1AW9 C2  H5  SING N N 26 
A1AW9 C2  H4  SING N N 27 
A1AW9 C3  H6  SING N N 28 
A1AW9 C4  H8  SING N N 29 
A1AW9 C4  H7  SING N N 30 
A1AW9 C6  H12 SING N N 31 
A1AW9 C7  H14 SING N N 32 
A1AW9 C7  H13 SING N N 33 
A1AW9 C8  H15 SING N N 34 
A1AW9 C9  H16 SING N N 35 
A1AW9 C9  H17 SING N N 36 
A1AW9 O1  H9  SING N N 37 
A1AW9 N1  H10 SING N N 38 
A1AW9 N2  H11 SING N N 39 
# 
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 
A1AW9 SMILES           ACDLabs              12.01 "CCC(CO)NC(=S)NC1CC2CCC1C2"                                                                                               
A1AW9 InChI            InChI                1.06  "InChI=1S/C12H22N2OS/c1-2-10(7-15)13-12(16)14-11-6-8-3-4-9(11)5-8/h8-11,15H,2-7H2,1H3,(H2,13,14,16)/t8-,9-,10?,11+/m1/s1" 
A1AW9 InChIKey         InChI                1.06  YQMXYJDDIUYATG-RRXGQLPOSA-N                                                                                               
A1AW9 SMILES_CANONICAL CACTVS               3.385 "CC[C@H](CO)NC(=S)N[C@@H]1C[C@@H]2CC[C@H]1C2"                                                                             
A1AW9 SMILES           CACTVS               3.385 "CC[CH](CO)NC(=S)N[CH]1C[CH]2CC[CH]1C2"                                                                                   
A1AW9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](CO)NC(=S)N[C@@H]1C[C@@H]2CC[C@H]1C2"                                                                             
A1AW9 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CO)NC(=S)NC1CC2CCC1C2"                                                                                               
# 
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 
A1AW9 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1R,2S,4R)-bicyclo[2.2.1]heptan-2-yl]-N'-[(2S)-1-hydroxybutan-2-yl]thiourea"            
A1AW9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(1~{S},2~{R},4~{R})-2-bicyclo[2.2.1]heptanyl]-3-[(2~{R})-1-oxidanylbutan-2-yl]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 
A1AW9 "Create component" 2024-07-10 RCSB 
A1AW9 "Initial release"  2025-03-26 RCSB 
# 
