data_A1AY1
# 
_chem_comp.id                                    A1AY1 
_chem_comp.name                                  "N-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N'-butyl-N-methylurea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H22 N2 O" 
_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                        222.327 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AY1 
_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        7HBO 
_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 
A1AY1 C1  C1  C 0 1 N N N N N N -0.051 -10.427 -25.031 6.496  -0.545 -0.459 C1  A1AY1 1  
A1AY1 C10 C2  C 0 1 N N N N N N 6.968  -15.455 -24.896 -3.342 -0.988 -1.265 C10 A1AY1 2  
A1AY1 C11 C3  C 0 1 N N N N N N 7.762  -14.470 -25.244 -2.390 -0.126 -1.559 C11 A1AY1 3  
A1AY1 C12 C4  C 0 1 N N R N N N 7.005  -13.578 -26.188 -2.454 1.029  -0.552 C12 A1AY1 4  
A1AY1 C13 C5  C 0 1 N N N N N N 6.140  -14.630 -26.893 -4.005 1.080  -0.301 C13 A1AY1 5  
A1AY1 C2  C6  C 0 1 N N N N N N 0.195  -11.338 -23.846 5.313  0.410  -0.282 C2  A1AY1 6  
A1AY1 C3  C7  C 0 1 N N N N N N 1.595  -11.924 -23.846 4.028  -0.400 -0.095 C3  A1AY1 7  
A1AY1 C4  C8  C 0 1 N N N N N N 2.697  -10.877 -23.722 2.845  0.555  0.081  C4  A1AY1 8  
A1AY1 C5  C9  C 0 1 N N N N N N 5.188  -11.119 -23.763 0.439  0.414  0.435  C5  A1AY1 9  
A1AY1 C6  C10 C 0 1 N N N N N N 7.573  -11.532 -23.986 -0.645 -1.763 0.589  C6  A1AY1 10 
A1AY1 C7  C11 C 0 1 N N R N N N 5.877  -12.838 -25.390 -1.972 0.390  0.790  C7  A1AY1 11 
A1AY1 C8  C12 C 0 1 N N N N N N 5.061  -14.047 -24.854 -3.090 -0.623 1.135  C8  A1AY1 12 
A1AY1 C9  C13 C 0 1 N N R N N N 5.657  -15.256 -25.595 -4.110 -0.465 -0.045 C9  A1AY1 13 
A1AY1 N1  N1  N 0 1 N N N N N N 3.963  -11.431 -24.197 1.615  -0.220 0.260  N1  A1AY1 14 
A1AY1 N2  N2  N 0 1 N N N N N N 6.194  -11.823 -24.363 -0.693 -0.299 0.600  N2  A1AY1 15 
A1AY1 O1  O1  O 0 1 N N N N N N 5.405  -10.265 -22.897 0.398  1.629  0.444  O1  A1AY1 16 
A1AY1 H2  H1  H 0 1 N N N N N N -1.076 -10.031 -24.983 6.589  -1.175 0.425  H2  A1AY1 17 
A1AY1 H3  H2  H 0 1 N N N N N N 0.666  -9.593  -25.007 6.330  -1.171 -1.336 H3  A1AY1 18 
A1AY1 H1  H3  H 0 1 N N N N N N 0.079  -10.996 -25.964 7.411  0.032  -0.592 H1  A1AY1 19 
A1AY1 H18 H4  H 0 1 N N N N N N 7.215  -16.265 -24.225 -3.549 -1.906 -1.796 H18 A1AY1 20 
A1AY1 H19 H5  H 0 1 N N N N N N 8.779  -14.326 -24.911 -1.684 -0.216 -2.372 H19 A1AY1 21 
A1AY1 H20 H6  H 0 1 N N N N N N 7.611  -12.937 -26.846 -1.977 1.961  -0.854 H20 A1AY1 22 
A1AY1 H22 H7  H 0 1 N N N N N N 5.327  -14.192 -27.492 -4.267 1.668  0.578  H22 A1AY1 23 
A1AY1 H21 H8  H 0 1 N N N N N N 6.723  -15.323 -27.517 -4.561 1.393  -1.184 H21 A1AY1 24 
A1AY1 H5  H9  H 0 1 N N N N N N 0.054  -10.760 -22.921 5.479  1.036  0.594  H5  A1AY1 25 
A1AY1 H4  H10 H 0 1 N N N N N N -0.533 -12.162 -23.877 5.220  1.040  -1.167 H4  A1AY1 26 
A1AY1 H7  H11 H 0 1 N N N N N N 1.680  -12.620 -22.999 3.862  -1.026 -0.972 H7  A1AY1 27 
A1AY1 H6  H12 H 0 1 N N N N N N 1.742  -12.473 -24.788 4.121  -1.030 0.789  H6  A1AY1 28 
A1AY1 H8  H13 H 0 1 N N N N N N 2.434  -9.997  -24.327 3.011  1.181  0.958  H8  A1AY1 29 
A1AY1 H9  H14 H 0 1 N N N N N N 2.801  -10.580 -22.668 2.752  1.185  -0.803 H9  A1AY1 30 
A1AY1 H11 H15 H 0 1 N N N N N N 8.254  -12.181 -24.556 -0.584 -2.132 1.613  H11 A1AY1 31 
A1AY1 H13 H16 H 0 1 N N N N N N 7.799  -10.478 -24.207 -1.545 -2.153 0.115  H13 A1AY1 32 
A1AY1 H12 H17 H 0 1 N N N N N N 7.706  -11.717 -22.910 0.232  -2.094 0.031  H12 A1AY1 33 
A1AY1 H14 H18 H 0 1 N N N N N N 5.242  -12.348 -26.143 -1.888 1.148  1.568  H14 A1AY1 34 
A1AY1 H16 H19 H 0 1 N N N N N N 5.188  -14.153 -23.767 -2.692 -1.638 1.166  H16 A1AY1 35 
A1AY1 H15 H20 H 0 1 N N N N N N 3.992  -13.932 -25.089 -3.561 -0.366 2.084  H15 A1AY1 36 
A1AY1 H17 H21 H 0 1 N N N N N N 5.005  -16.137 -25.688 -5.104 -0.881 0.116  H17 A1AY1 37 
A1AY1 H10 H22 H 0 1 N N N N N N 3.907  -12.116 -24.923 1.647  -1.190 0.253  H10 A1AY1 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 
A1AY1 C1  C2  SING N N 1  
A1AY1 C2  C3  SING N N 2  
A1AY1 C3  C4  SING N N 3  
A1AY1 C4  N1  SING N N 4  
A1AY1 N1  C5  SING N N 5  
A1AY1 C5  O1  DOUB N N 6  
A1AY1 C5  N2  SING N N 7  
A1AY1 N2  C6  SING N N 8  
A1AY1 N2  C7  SING N N 9  
A1AY1 C7  C8  SING N N 10 
A1AY1 C8  C9  SING N N 11 
A1AY1 C9  C10 SING N N 12 
A1AY1 C10 C11 DOUB N N 13 
A1AY1 C11 C12 SING N N 14 
A1AY1 C12 C13 SING N N 15 
A1AY1 C7  C12 SING N N 16 
A1AY1 C9  C13 SING N N 17 
A1AY1 C1  H2  SING N N 18 
A1AY1 C1  H3  SING N N 19 
A1AY1 C1  H1  SING N N 20 
A1AY1 C10 H18 SING N N 21 
A1AY1 C11 H19 SING N N 22 
A1AY1 C12 H20 SING N N 23 
A1AY1 C13 H22 SING N N 24 
A1AY1 C13 H21 SING N N 25 
A1AY1 C2  H5  SING N N 26 
A1AY1 C2  H4  SING N N 27 
A1AY1 C3  H7  SING N N 28 
A1AY1 C3  H6  SING N N 29 
A1AY1 C4  H8  SING N N 30 
A1AY1 C4  H9  SING N N 31 
A1AY1 C6  H11 SING N N 32 
A1AY1 C6  H13 SING N N 33 
A1AY1 C6  H12 SING N N 34 
A1AY1 C7  H14 SING N N 35 
A1AY1 C8  H16 SING N N 36 
A1AY1 C8  H15 SING N N 37 
A1AY1 C9  H17 SING N N 38 
A1AY1 N1  H10 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 
A1AY1 SMILES           ACDLabs              12.01 "CN(C(=O)NCCCC)C1CC2C=CC1C2"                                                                                                
A1AY1 InChI            InChI                1.06  "InChI=1S/C13H22N2O/c1-3-4-7-14-13(16)15(2)12-9-10-5-6-11(12)8-10/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,14,16)/t10-,11?,12?/m1/s1" 
A1AY1 InChIKey         InChI                1.06  FXSHPYPGPUDCLF-VOMCLLRMSA-N                                                                                                 
A1AY1 SMILES_CANONICAL CACTVS               3.385 "CCCCNC(=O)N(C)[C@@H]1C[C@H]2C[C@@H]1C=C2"                                                                                  
A1AY1 SMILES           CACTVS               3.385 "CCCCNC(=O)N(C)[CH]1C[CH]2C[CH]1C=C2"                                                                                       
A1AY1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCNC(=O)N(C)[C@@H]1C[C@H]2C[C@@H]1C=C2"                                                                                  
A1AY1 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCNC(=O)N(C)C1CC2CC1C=C2"                                                                                                
# 
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 
A1AY1 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N'-butyl-N-methylurea"         
A1AY1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(1~{R},2~{R},4~{R})-2-bicyclo[2.2.1]hept-5-enyl]-3-butyl-1-methyl-urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AY1 "Create component" 2024-07-11 RCSB 
A1AY1 "Initial release"  2025-03-26 RCSB 
# 
