data_A1AXH
# 
_chem_comp.id                                    A1AXH 
_chem_comp.name                                  "N-[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]-N'-methylthiourea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H16 N2 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                        184.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AXH 
_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        7H9Z 
_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 
A1AXH C5  C1  C 0 1 N N R N N N 5.281 -14.969 -25.829 -3.053 -0.080 0.551  C5  A1AXH 1  
A1AXH C6  C2  C 0 1 N N N N N N 6.162 -15.584 -24.740 -2.786 -1.281 -0.408 C6  A1AXH 2  
A1AXH C4  C3  C 0 1 N N N N N N 4.906 -13.554 -25.403 -1.807 -0.046 1.489  C4  A1AXH 3  
A1AXH C3  C4  C 0 1 N N R N N N 6.245 -12.774 -25.521 -0.648 0.428  0.582  C3  A1AXH 4  
A1AXH C2  C5  C 0 1 N N N N N N 6.070 -11.008 -23.802 1.660  -0.250 0.193  C2  A1AXH 5  
A1AXH C1  C6  C 0 1 N N N N N N 4.157 -9.466  -23.987 3.994  -0.816 -0.217 C1  A1AXH 6  
A1AXH C7  C7  C 0 1 N N N N N N 7.514 -14.865 -24.912 -1.627 -0.807 -1.314 C7  A1AXH 7  
A1AXH C8  C8  C 0 1 N N S N N N 7.217 -13.862 -26.034 -1.303 0.635  -0.818 C8  A1AXH 8  
A1AXH C9  C9  C 0 1 N N N N N N 6.295 -14.682 -26.930 -2.733 1.127  -0.400 C9  A1AXH 9  
A1AXH N1  N1  N 0 1 N N N N N N 4.945 -10.613 -24.402 2.621  -1.193 0.128  N1  A1AXH 10 
A1AXH N2  N2  N 0 1 N N N N N N 6.705 -12.076 -24.330 0.396  -0.596 0.511  N2  A1AXH 11 
A1AXH S1  S1  S 0 1 N N N N N N 6.683 -10.192 -22.474 2.043  1.387  -0.127 S1  A1AXH 12 
A1AXH H9  H1  H 0 1 N N N N N N 4.432 -15.596 -26.139 -4.028 -0.066 1.037  H9  A1AXH 13 
A1AXH H11 H2  H 0 1 N N N N N N 5.741 -15.394 -23.742 -2.488 -2.162 0.161  H11 A1AXH 14 
A1AXH H10 H3  H 0 1 N N N N N N 6.273 -16.668 -24.891 -3.673 -1.494 -1.005 H10 A1AXH 15 
A1AXH H8  H4  H 0 1 N N N N N N 4.533 -13.541 -24.368 -1.965 0.661  2.304  H8  A1AXH 16 
A1AXH H7  H5  H 0 1 N N N N N N 4.144 -13.130 -26.073 -1.601 -1.041 1.883  H7  A1AXH 17 
A1AXH H6  H6  H 0 1 N N N N N N 6.122 -12.038 -26.329 -0.236 1.367  0.951  H6  A1AXH 18 
A1AXH H3  H7  H 0 1 N N N N N N 3.284 -9.362  -24.648 4.624  -1.705 -0.221 H3  A1AXH 19 
A1AXH H2  H8  H 0 1 N N N N N N 3.818 -9.610  -22.951 4.007  -0.357 -1.206 H2  A1AXH 20 
A1AXH H1  H9  H 0 1 N N N N N N 4.773 -8.557  -24.048 4.371  -0.106 0.518  H1  A1AXH 21 
A1AXH H13 H10 H 0 1 N N N N N N 7.811 -14.350 -23.987 -0.760 -1.455 -1.192 H13 A1AXH 22 
A1AXH H12 H11 H 0 1 N N N N N N 8.304 -15.570 -25.208 -1.944 -0.788 -2.357 H12 A1AXH 23 
A1AXH H14 H12 H 0 1 N N N N N N 8.111 -13.466 -26.538 -0.749 1.265  -1.515 H14 A1AXH 24 
A1AXH H16 H13 H 0 1 N N N N N N 5.874 -14.100 -27.763 -3.415 1.170  -1.249 H16 A1AXH 25 
A1AXH H15 H14 H 0 1 N N N N N N 6.773 -15.591 -27.323 -2.699 2.074  0.139  H15 A1AXH 26 
A1AXH H4  H15 H 0 1 N N N N N N 4.624 -11.141 -25.188 2.403  -2.120 0.309  H4  A1AXH 27 
A1AXH H5  H16 H 0 1 N N N N N N 7.535 -12.405 -23.879 0.179  -1.524 0.692  H5  A1AXH 28 
# 
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 
A1AXH C1 N1  SING N N 1  
A1AXH N1 C2  SING N N 2  
A1AXH C2 S1  DOUB N N 3  
A1AXH C2 N2  SING N N 4  
A1AXH N2 C3  SING N N 5  
A1AXH C3 C4  SING N N 6  
A1AXH C4 C5  SING N N 7  
A1AXH C5 C6  SING N N 8  
A1AXH C6 C7  SING N N 9  
A1AXH C7 C8  SING N N 10 
A1AXH C8 C9  SING N N 11 
A1AXH C3 C8  SING N N 12 
A1AXH C5 C9  SING N N 13 
A1AXH C5 H9  SING N N 14 
A1AXH C6 H11 SING N N 15 
A1AXH C6 H10 SING N N 16 
A1AXH C4 H8  SING N N 17 
A1AXH C4 H7  SING N N 18 
A1AXH C3 H6  SING N N 19 
A1AXH C1 H3  SING N N 20 
A1AXH C1 H2  SING N N 21 
A1AXH C1 H1  SING N N 22 
A1AXH C7 H13 SING N N 23 
A1AXH C7 H12 SING N N 24 
A1AXH C8 H14 SING N N 25 
A1AXH C9 H16 SING N N 26 
A1AXH C9 H15 SING N N 27 
A1AXH N1 H4  SING N N 28 
A1AXH N2 H5  SING N N 29 
# 
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 
A1AXH SMILES           ACDLabs              12.01 "CNC(=S)NC1CC2CCC1C2"                                                             
A1AXH InChI            InChI                1.06  "InChI=1S/C9H16N2S/c1-10-9(12)11-8-5-6-2-3-7(8)4-6/h6-8H,2-5H2,1H3,(H2,10,11,12)" 
A1AXH InChIKey         InChI                1.06  RCPRDNHLNDSTGX-UHFFFAOYSA-N                                                       
A1AXH SMILES_CANONICAL CACTVS               3.385 "CNC(=S)N[C@@H]1C[C@@H]2CC[C@H]1C2"                                               
A1AXH SMILES           CACTVS               3.385 "CNC(=S)N[CH]1C[CH]2CC[CH]1C2"                                                    
A1AXH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=S)N[C@@H]1C[C@@H]2CC[C@H]1C2"                                               
A1AXH SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=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 
A1AXH "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]-N'-methylthiourea"         
A1AXH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(1~{S},2~{R},4~{R})-2-bicyclo[2.2.1]heptanyl]-3-methyl-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 
A1AXH "Create component" 2024-07-10 RCSB 
A1AXH "Initial release"  2025-03-26 RCSB 
# 
