data_A1AXY
# 
_chem_comp.id                                    A1AXY 
_chem_comp.name                                  "N-[(1R,2S,4R)-bicyclo[2.2.1]heptan-2-yl]-N'-[2-(pyridin-2-yl)ethyl]thiourea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H21 N3 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                        275.412 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AXY 
_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        7HA8 
_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 
A1AXY C7  C1  C 0 1 Y N N N N N 2.192 38.365 26.297 6.512  0.570  -0.251 C7  A1AXY 1  
A1AXY C14 C2  C 0 1 N N S N N N 8.039 31.093 23.669 -3.745 0.809  -0.661 C14 A1AXY 2  
A1AXY C15 C3  C 0 1 N N N N N N 7.579 30.417 22.379 -5.262 0.982  -0.300 C15 A1AXY 3  
A1AXY C2  C4  C 0 1 N N N N N N 6.706 36.184 26.551 1.636  -0.154 0.150  C2  A1AXY 4  
A1AXY C1  C5  C 0 1 N N N N N N 7.343 34.123 25.399 -0.783 -0.009 0.410  C1  A1AXY 5  
A1AXY C6  C6  C 0 1 Y N N N N N 3.258 39.010 26.879 6.308  -0.479 0.633  C6  A1AXY 6  
A1AXY C5  C7  C 0 1 Y N N N N N 4.540 38.580 26.600 5.054  -1.069 0.678  C5  A1AXY 7  
A1AXY C4  C8  C 0 1 Y N N N N N 4.722 37.498 25.742 4.056  -0.597 -0.154 C4  A1AXY 8  
A1AXY C3  C9  C 0 1 N N N N N N 6.102 36.995 25.416 2.690  -1.231 -0.112 C3  A1AXY 9  
A1AXY N2  N1  N 0 1 Y N N N N N 3.683 36.862 25.168 4.286  0.403  -0.982 N2  A1AXY 10 
A1AXY C10 C10 C 0 1 N N N N N N 5.858 31.876 22.971 -4.341 -0.607 1.258  C10 A1AXY 11 
A1AXY C11 C11 C 0 1 N N R N N N 6.108 30.388 22.783 -5.483 -0.488 0.203  C11 A1AXY 12 
A1AXY C12 C12 C 0 1 N N N N N N 6.138 29.732 24.169 -4.963 -1.294 -1.027 C12 A1AXY 13 
A1AXY C13 C13 C 0 1 N N N N N N 7.550 30.064 24.693 -3.815 -0.423 -1.615 C13 A1AXY 14 
A1AXY C8  C14 C 0 1 Y N N N N N 2.447 37.303 25.455 5.466  0.989  -1.052 C8  A1AXY 15 
A1AXY C9  C15 C 0 1 N N R N N N 7.147 32.361 23.686 -3.190 0.252  0.686  C9  A1AXY 16 
A1AXY N1  N2  N 0 1 N N N N N N 6.614 34.753 26.313 0.307  -0.770 0.190  N1  A1AXY 17 
A1AXY N3  N3  N 0 1 N N N N N N 6.865 32.929 24.997 -2.005 -0.576 0.447  N3  A1AXY 18 
A1AXY S1  S1  S 0 1 N N N N N N 8.616 34.872 24.619 -0.615 1.679  0.643  S1  A1AXY 19 
A1AXY H8  H1  H 0 1 N N N N N N 1.179 38.683 26.495 7.474  1.056  -0.310 H8  A1AXY 20 
A1AXY H19 H2  H 0 1 N N N N N N 9.118 31.302 23.714 -3.240 1.690  -1.057 H19 A1AXY 21 
A1AXY H20 H3  H 0 1 N N N N N N 7.769 31.024 21.482 -5.412 1.713  0.495  H20 A1AXY 22 
A1AXY H21 H4  H 0 1 N N N N N N 8.009 29.414 22.240 -5.868 1.211  -1.177 H21 A1AXY 23 
A1AXY H2  H5  H 0 1 N N N N N N 6.170 36.423 27.482 1.841  0.330  1.106  H2  A1AXY 24 
A1AXY H3  H6  H 0 1 N N N N N N 7.766 36.458 26.657 1.668  0.589  -0.647 H3  A1AXY 25 
A1AXY H7  H7  H 0 1 N N N N N N 3.094 39.843 27.546 7.106  -0.827 1.270  H7  A1AXY 26 
A1AXY H6  H8  H 0 1 N N N N N N 5.391 39.077 27.042 4.859  -1.889 1.354  H6  A1AXY 27 
A1AXY H4  H9  H 0 1 N N N N N N 6.754 37.858 25.212 2.658  -1.973 0.685  H4  A1AXY 28 
A1AXY H5  H10 H 0 1 N N N N N N 6.044 36.360 24.520 2.485  -1.714 -1.068 H5  A1AXY 29 
A1AXY H12 H11 H 0 1 N N N N N N 4.970 32.051 23.596 -4.669 -0.211 2.219  H12 A1AXY 30 
A1AXY H13 H12 H 0 1 N N N N N N 5.730 32.381 22.002 -4.026 -1.645 1.363  H13 A1AXY 31 
A1AXY H14 H13 H 0 1 N N N N N N 5.442 29.896 22.059 -6.483 -0.744 0.553  H14 A1AXY 32 
A1AXY H15 H14 H 0 1 N N N N N N 5.365 30.160 24.824 -4.590 -2.269 -0.712 H15 A1AXY 33 
A1AXY H16 H15 H 0 1 N N N N N N 5.992 28.644 24.093 -5.755 -1.410 -1.767 H16 A1AXY 34 
A1AXY H17 H16 H 0 1 N N N N N N 7.509 30.495 25.704 -4.050 -0.123 -2.636 H17 A1AXY 35 
A1AXY H18 H17 H 0 1 N N N N N N 8.193 29.172 24.701 -2.871 -0.968 -1.585 H18 A1AXY 36 
A1AXY H9  H18 H 0 1 N N N N N N 1.607 36.798 25.001 5.615  1.808  -1.740 H9  A1AXY 37 
A1AXY H11 H19 H 0 1 N N N N N N 7.624 33.124 23.053 -2.952 1.070  1.366  H11 A1AXY 38 
A1AXY H1  H20 H 0 1 N N N N N N 5.972 34.218 26.863 0.212  -1.726 0.058  H1  A1AXY 39 
A1AXY H10 H21 H 0 1 N N N N N N 6.290 32.409 25.628 -2.100 -1.532 0.315  H10 A1AXY 40 
# 
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 
A1AXY S1  C1  DOUB N N 1  
A1AXY C1  N1  SING N N 2  
A1AXY N1  C2  SING N N 3  
A1AXY C2  C3  SING N N 4  
A1AXY C3  C4  SING N N 5  
A1AXY C4  C5  DOUB Y N 6  
A1AXY C5  C6  SING Y N 7  
A1AXY C6  C7  DOUB Y N 8  
A1AXY C7  C8  SING Y N 9  
A1AXY C8  N2  DOUB Y N 10 
A1AXY C1  N3  SING N N 11 
A1AXY N3  C9  SING N N 12 
A1AXY C9  C10 SING N N 13 
A1AXY C10 C11 SING N N 14 
A1AXY C11 C12 SING N N 15 
A1AXY C12 C13 SING N N 16 
A1AXY C13 C14 SING N N 17 
A1AXY C14 C15 SING N N 18 
A1AXY C4  N2  SING Y N 19 
A1AXY C9  C14 SING N N 20 
A1AXY C11 C15 SING N N 21 
A1AXY C7  H8  SING N N 22 
A1AXY C14 H19 SING N N 23 
A1AXY C15 H20 SING N N 24 
A1AXY C15 H21 SING N N 25 
A1AXY C2  H2  SING N N 26 
A1AXY C2  H3  SING N N 27 
A1AXY C6  H7  SING N N 28 
A1AXY C5  H6  SING N N 29 
A1AXY C3  H4  SING N N 30 
A1AXY C3  H5  SING N N 31 
A1AXY C10 H12 SING N N 32 
A1AXY C10 H13 SING N N 33 
A1AXY C11 H14 SING N N 34 
A1AXY C12 H15 SING N N 35 
A1AXY C12 H16 SING N N 36 
A1AXY C13 H17 SING N N 37 
A1AXY C13 H18 SING N N 38 
A1AXY C8  H9  SING N N 39 
A1AXY C9  H11 SING N N 40 
A1AXY N1  H1  SING N N 41 
A1AXY N3  H10 SING N N 42 
# 
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 
A1AXY SMILES           ACDLabs              12.01 "S=C(NCCc1ccccn1)NC1CC2CCC1C2"                                                                                                              
A1AXY InChI            InChI                1.06  "InChI=1S/C15H21N3S/c19-15(17-8-6-13-3-1-2-7-16-13)18-14-10-11-4-5-12(14)9-11/h1-3,7,11-12,14H,4-6,8-10H2,(H2,17,18,19)/t11-,12?,14?/m1/s1" 
A1AXY InChIKey         InChI                1.06  OUSKFHAFKTWQAS-LKSINWNRSA-N                                                                                                                 
A1AXY SMILES_CANONICAL CACTVS               3.385 "S=C(NCCc1ccccn1)N[C@@H]2C[C@@H]3CC[C@H]2C3"                                                                                                
A1AXY SMILES           CACTVS               3.385 "S=C(NCCc1ccccn1)N[CH]2C[CH]3CC[CH]2C3"                                                                                                     
A1AXY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)CCNC(=S)N[C@@H]2C[C@@H]3CC[C@H]2C3"                                                                                              
A1AXY SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)CCNC(=S)NC2CC3CCC2C3"                                                                                                            
# 
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 
A1AXY "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1R,2S,4R)-bicyclo[2.2.1]heptan-2-yl]-N'-[2-(pyridin-2-yl)ethyl]thiourea"      
A1AXY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(1~{S},2~{R},4~{R})-2-bicyclo[2.2.1]heptanyl]-3-(2-pyridin-2-ylethyl)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 
A1AXY "Create component" 2024-07-11 RCSB 
A1AXY "Initial release"  2025-03-26 RCSB 
# 
