data_A1AA1
# 
_chem_comp.id                                    A1AA1 
_chem_comp.name                                  "N-{4-[(R)-cyclohexyl(hydroxy)methyl]phenyl}acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H21 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-03 
_chem_comp.pdbx_modified_date                    2024-03-29 
_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                        247.333 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AA1 
_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        8VHM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AA1 C1  C1  C 0 1 N N N N N N -33.684 22.044 22.153 5.848  1.127  -0.262 C1  A1AA1 1  
A1AA1 C2  C2  C 0 1 N N N N N N -32.214 22.169 21.826 4.417  0.671  -0.397 C2  A1AA1 2  
A1AA1 C5  C3  C 0 1 Y N N N N N -29.840 22.112 22.686 2.471  -0.339 0.526  C5  A1AA1 3  
A1AA1 C6  C4  C 0 1 Y N N N N N -29.138 21.965 21.468 1.680  -0.333 1.668  C6  A1AA1 4  
A1AA1 C7  C5  C 0 1 Y N N N N N -27.756 21.990 21.416 0.343  -0.666 1.581  C7  A1AA1 5  
A1AA1 C8  C6  C 0 1 Y N N N N N -26.995 22.155 22.569 -0.208 -1.007 0.359  C8  A1AA1 6  
A1AA1 C11 C7  C 0 1 N N R N N N -25.482 22.169 22.399 -1.668 -1.371 0.269  C11 A1AA1 7  
A1AA1 C15 C8  C 0 1 N N N N N N -24.267 25.306 24.445 -3.083 2.210  0.213  C15 A1AA1 8  
A1AA1 C16 C9  C 0 1 N N N N N N -22.902 25.456 23.770 -4.565 1.841  0.120  C16 A1AA1 9  
A1AA1 C17 C10 C 0 1 N N N N N N -22.291 24.063 23.588 -4.739 0.667  -0.846 C17 A1AA1 10 
A1AA1 C18 C11 C 0 1 N N N N N N -23.219 23.154 22.770 -3.944 -0.536 -0.335 C18 A1AA1 11 
A1AA1 C10 C12 C 0 1 Y N N N N N -29.064 22.248 23.853 1.913  -0.676 -0.700 C10 A1AA1 12 
A1AA1 C13 C13 C 0 1 N N N N N N -24.644 23.049 23.360 -2.463 -0.167 -0.243 C13 A1AA1 13 
A1AA1 C14 C14 C 0 1 N N N N N N -25.169 24.486 23.521 -2.288 1.006  0.724  C14 A1AA1 14 
A1AA1 C9  C15 C 0 1 Y N N N N N -27.665 22.269 23.796 0.577  -1.015 -0.779 C9  A1AA1 15 
A1AA1 N4  N1  N 0 1 N N N N N N -31.258 22.052 22.813 3.827  -0.001 0.611  N4  A1AA1 16 
A1AA1 O12 O1  O 0 1 N N N N N N -25.056 20.816 22.536 -1.831 -2.467 -0.634 O12 A1AA1 17 
A1AA1 O3  O2  O 0 1 N N N N N N -31.986 22.402 20.659 3.798  0.910  -1.412 O3  A1AA1 18 
A1AA1 H1  H1  H 0 1 N N N N N N -34.277 22.194 21.239 6.235  0.823  0.711  H1  A1AA1 19 
A1AA1 H2  H2  H 0 1 N N N N N N -33.885 21.042 22.561 6.449  0.674  -1.050 H2  A1AA1 20 
A1AA1 H3  H3  H 0 1 N N N N N N -33.960 22.805 22.898 5.893  2.212  -0.349 H3  A1AA1 21 
A1AA1 H4  H4  H 0 1 N N N N N N -29.696 21.829 20.553 2.111  -0.067 2.622  H4  A1AA1 22 
A1AA1 H5  H5  H 0 1 N N N N N N -27.259 21.879 20.464 -0.273 -0.661 2.468  H5  A1AA1 23 
A1AA1 H6  H6  H 0 1 N N N N N N -25.266 22.507 21.375 -2.034 -1.655 1.255  H6  A1AA1 24 
A1AA1 H7  H7  H 0 1 N N N N N N -24.710 26.299 24.613 -2.717 2.494  -0.774 H7  A1AA1 25 
A1AA1 H8  H8  H 0 1 N N N N N N -24.151 24.788 25.408 -2.959 3.046  0.901  H8  A1AA1 26 
A1AA1 H9  H9  H 0 1 N N N N N N -22.242 26.070 24.400 -4.931 1.556  1.107  H9  A1AA1 27 
A1AA1 H10 H10 H 0 1 N N N N N N -23.025 25.938 22.789 -5.131 2.698  -0.244 H10 A1AA1 28 
A1AA1 H11 H11 H 0 1 N N N N N N -22.126 23.611 24.577 -5.795 0.404  -0.912 H11 A1AA1 29 
A1AA1 H12 H12 H 0 1 N N N N N N -21.329 24.159 23.064 -4.373 0.952  -1.832 H12 A1AA1 30 
A1AA1 H13 H13 H 0 1 N N N N N N -22.780 22.146 22.736 -4.310 -0.821 0.652  H13 A1AA1 31 
A1AA1 H14 H14 H 0 1 N N N N N N -23.292 23.557 21.749 -4.068 -1.372 -1.023 H14 A1AA1 32 
A1AA1 H15 H15 H 0 1 N N N N N N -29.557 22.338 24.810 2.525  -0.678 -1.590 H15 A1AA1 33 
A1AA1 H16 H16 H 0 1 N N N N N N -24.595 22.565 24.346 -2.097 0.117  -1.229 H16 A1AA1 34 
A1AA1 H17 H17 H 0 1 N N N N N N -25.203 24.968 22.533 -1.233 1.269  0.790  H17 A1AA1 35 
A1AA1 H18 H18 H 0 1 N N N N N N -26.182 24.452 23.947 -2.654 0.722  1.710  H18 A1AA1 36 
A1AA1 H19 H19 H 0 1 N N N N N N -27.095 22.374 24.707 0.143  -1.281 -1.731 H19 A1AA1 37 
A1AA1 H20 H20 H 0 1 N N N N N N -31.605 21.906 23.739 4.341  -0.251 1.395  H20 A1AA1 38 
A1AA1 H21 H21 H 0 1 N N N N N N -24.112 20.769 22.438 -1.525 -2.284 -1.533 H21 A1AA1 39 
# 
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 
A1AA1 O3  C2  DOUB N N 1  
A1AA1 C7  C6  DOUB Y N 2  
A1AA1 C7  C8  SING Y N 3  
A1AA1 C6  C5  SING Y N 4  
A1AA1 C2  C1  SING N N 5  
A1AA1 C2  N4  SING N N 6  
A1AA1 C11 O12 SING N N 7  
A1AA1 C11 C8  SING N N 8  
A1AA1 C11 C13 SING N N 9  
A1AA1 C8  C9  DOUB Y N 10 
A1AA1 C5  N4  SING N N 11 
A1AA1 C5  C10 DOUB Y N 12 
A1AA1 C18 C13 SING N N 13 
A1AA1 C18 C17 SING N N 14 
A1AA1 C13 C14 SING N N 15 
A1AA1 C14 C15 SING N N 16 
A1AA1 C17 C16 SING N N 17 
A1AA1 C16 C15 SING N N 18 
A1AA1 C9  C10 SING Y N 19 
A1AA1 C1  H1  SING N N 20 
A1AA1 C1  H2  SING N N 21 
A1AA1 C1  H3  SING N N 22 
A1AA1 C6  H4  SING N N 23 
A1AA1 C7  H5  SING N N 24 
A1AA1 C11 H6  SING N N 25 
A1AA1 C15 H7  SING N N 26 
A1AA1 C15 H8  SING N N 27 
A1AA1 C16 H9  SING N N 28 
A1AA1 C16 H10 SING N N 29 
A1AA1 C17 H11 SING N N 30 
A1AA1 C17 H12 SING N N 31 
A1AA1 C18 H13 SING N N 32 
A1AA1 C18 H14 SING N N 33 
A1AA1 C10 H15 SING N N 34 
A1AA1 C13 H16 SING N N 35 
A1AA1 C14 H17 SING N N 36 
A1AA1 C14 H18 SING N N 37 
A1AA1 C9  H19 SING N N 38 
A1AA1 N4  H20 SING N N 39 
A1AA1 O12 H21 SING N N 40 
# 
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 
A1AA1 SMILES           ACDLabs              12.01 "OC(c1ccc(NC(C)=O)cc1)C1CCCCC1"                                                                                         
A1AA1 InChI            InChI                1.06  "InChI=1S/C15H21NO2/c1-11(17)16-14-9-7-13(8-10-14)15(18)12-5-3-2-4-6-12/h7-10,12,15,18H,2-6H2,1H3,(H,16,17)/t15-/m1/s1" 
A1AA1 InChIKey         InChI                1.06  JGDCZRXYVXBBMP-OAHLLOKOSA-N                                                                                             
A1AA1 SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1ccc(cc1)[C@H](O)C2CCCCC2"                                                                                     
A1AA1 SMILES           CACTVS               3.385 "CC(=O)Nc1ccc(cc1)[CH](O)C2CCCCC2"                                                                                      
A1AA1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)[C@@H](C2CCCCC2)O"                                                                                    
A1AA1 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)C(C2CCCCC2)O"                                                                                         
# 
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 
A1AA1 "SYSTEMATIC NAME" ACDLabs              12.01 "N-{4-[(R)-cyclohexyl(hydroxy)methyl]phenyl}acetamide"         
A1AA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[4-[(~{R})-cyclohexyl(oxidanyl)methyl]phenyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AA1 "Create component" 2024-01-03 RCSB 
A1AA1 "Initial release"  2024-04-03 RCSB 
# 
