data_A1IOW
# 
_chem_comp.id                                    A1IOW 
_chem_comp.name                                  "(1~{S},2~{R},4~{R})-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H26 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-17 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        274.398 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IOW 
_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        9GRR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IOW C18 C1  C 0 1 N N N N N N -33.871 -34.264 11.852 -4.157 -1.043 2.012  C18 A1IOW 1  
A1IOW C17 C2  C 0 1 Y N N N N N -34.310 -33.230 12.829 -4.052 -0.207 0.763  C17 A1IOW 2  
A1IOW C16 C3  C 0 1 Y N N N N N -34.982 -32.090 12.367 -5.178 0.401  0.241  C16 A1IOW 3  
A1IOW C15 C4  C 0 1 Y N N N N N -35.396 -31.111 13.272 -5.081 1.168  -0.906 C15 A1IOW 4  
A1IOW C14 C5  C 0 1 Y N N N N N -35.181 -31.281 14.642 -3.858 1.326  -1.530 C14 A1IOW 5  
A1IOW C13 C6  C 0 1 Y N N N N N -34.524 -32.401 15.091 -2.732 0.718  -1.008 C13 A1IOW 6  
A1IOW C12 C7  C 0 1 Y N N N N N -34.112 -33.395 14.197 -2.827 -0.044 0.142  C12 A1IOW 7  
A1IOW C11 C8  C 0 1 N N N N N N -33.362 -34.566 14.752 -1.599 -0.706 0.711  C11 A1IOW 8  
A1IOW O2  O1  O 0 1 N N N N N N -31.974 -34.297 14.718 -0.470 -0.401 -0.110 O2  A1IOW 9  
A1IOW C9  C9  C 0 1 N N R N N N -31.168 -35.330 15.304 0.753  -0.985 0.344  C9  A1IOW 10 
A1IOW C7  C10 C 0 1 N N S N N N -29.792 -35.300 14.686 1.729  -1.220 -0.848 C7  A1IOW 11 
A1IOW O1  O2  O 0 1 N N N N N N -29.171 -34.260 15.448 2.390  0.084  -0.937 O1  A1IOW 12 
A1IOW C8  C11 C 0 1 N N N N N N -29.747 -34.970 13.200 1.079  -1.723 -2.138 C8  A1IOW 13 
A1IOW C6  C12 C 0 1 N N N N N N -29.000 -36.537 15.113 2.876  -2.104 -0.273 C6  A1IOW 14 
A1IOW C5  C13 C 0 1 N N N N N N -28.644 -36.212 16.564 3.660  -1.110 0.622  C5  A1IOW 15 
A1IOW C10 C14 C 0 1 N N N N N N -30.874 -35.083 16.770 1.535  0.007  1.243  C10 A1IOW 16 
A1IOW C4  C15 C 0 1 N N R N N N -29.341 -34.847 16.749 2.861  0.216  0.445  C4  A1IOW 17 
A1IOW C2  C16 C 0 1 N N N N N N -28.794 -33.933 17.839 3.638  1.497  0.761  C2  A1IOW 18 
A1IOW C3  C17 C 0 1 N N N N N N -27.336 -33.581 17.647 4.876  1.577  -0.134 C3  A1IOW 19 
A1IOW C1  C18 C 0 1 N N N N N N -29.059 -34.504 19.237 2.744  2.711  0.505  C1  A1IOW 20 
A1IOW H25 H1  H 0 1 N N N N N N -34.678 -34.997 11.706 -4.367 -2.077 1.740  H25 A1IOW 21 
A1IOW H24 H2  H 0 1 N N N N N N -33.634 -33.783 10.891 -3.217 -0.995 2.562  H24 A1IOW 22 
A1IOW H26 H3  H 0 1 N N N N N N -32.976 -34.775 12.237 -4.964 -0.661 2.638  H26 A1IOW 23 
A1IOW H23 H4  H 0 1 N N N N N N -35.179 -31.969 11.312 -6.134 0.277  0.729  H23 A1IOW 24 
A1IOW H22 H5  H 0 1 N N N N N N -35.885 -30.218 12.911 -5.961 1.642  -1.314 H22 A1IOW 25 
A1IOW H21 H6  H 0 1 N N N N N N -35.529 -30.537 15.343 -3.783 1.924  -2.426 H21 A1IOW 26 
A1IOW H20 H7  H 0 1 N N N N N N -34.323 -32.515 16.146 -1.776 0.841  -1.496 H20 A1IOW 27 
A1IOW H19 H8  H 0 1 N N N N N N -33.577 -35.459 14.147 -1.424 -0.339 1.722  H19 A1IOW 28 
A1IOW H18 H9  H 0 1 N N N N N N -33.676 -34.743 15.791 -1.748 -1.786 0.737  H18 A1IOW 29 
A1IOW H15 H10 H 0 1 N N N N N N -31.626 -36.321 15.170 0.560  -1.917 0.875  H15 A1IOW 30 
A1IOW H12 H11 H 0 1 N N N N N N -30.346 -34.068 13.006 0.342  -0.997 -2.481 H12 A1IOW 31 
A1IOW H13 H12 H 0 1 N N N N N N -28.705 -34.790 12.896 1.844  -1.854 -2.903 H13 A1IOW 32 
A1IOW H14 H13 H 0 1 N N N N N N -30.157 -35.813 12.625 0.587  -2.677 -1.949 H14 A1IOW 33 
A1IOW H11 H14 H 0 1 N N N N N N -28.096 -36.662 14.500 2.471  -2.923 0.322  H11 A1IOW 34 
A1IOW H10 H15 H 0 1 N N N N N N -29.616 -37.446 15.048 3.507  -2.487 -1.075 H10 A1IOW 35 
A1IOW H9  H16 H 0 1 N N N N N N -27.556 -36.130 16.703 3.646  -1.433 1.662  H9  A1IOW 36 
A1IOW H8  H17 H 0 1 N N N N N N -29.046 -36.967 17.256 4.684  -0.997 0.267  H8  A1IOW 37 
A1IOW H16 H18 H 0 1 N N N N N N -31.137 -35.957 17.384 0.991  0.947  1.344  H16 A1IOW 38 
A1IOW H17 H19 H 0 1 N N N N N N -31.411 -34.198 17.143 1.731  -0.431 2.221  H17 A1IOW 39 
A1IOW H4  H20 H 0 1 N N N N N N -29.359 -32.992 17.773 3.946  1.486  1.807  H4  A1IOW 40 
A1IOW H7  H21 H 0 1 N N N N N N -27.186 -33.176 16.635 4.568  1.587  -1.180 H7  A1IOW 41 
A1IOW H6  H22 H 0 1 N N N N N N -27.040 -32.827 18.391 5.429  2.489  0.091  H6  A1IOW 42 
A1IOW H5  H23 H 0 1 N N N N N N -26.721 -34.484 17.775 5.512  0.711  0.048  H5  A1IOW 43 
A1IOW H2  H24 H 0 1 N N N N N N -30.127 -34.747 19.338 2.436  2.722  -0.540 H2  A1IOW 44 
A1IOW H3  H25 H 0 1 N N N N N N -28.460 -35.416 19.380 1.862  2.654  1.143  H3  A1IOW 45 
A1IOW H1  H26 H 0 1 N N N N N N -28.779 -33.759 19.996 3.297  3.623  0.731  H1  A1IOW 46 
# 
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 
A1IOW C1  C2  SING N N 1  
A1IOW C3  C2  SING N N 2  
A1IOW C2  C4  SING N N 3  
A1IOW C4  C5  SING N N 4  
A1IOW C4  O1  SING N N 5  
A1IOW C4  C10 SING N N 6  
A1IOW C5  C6  SING N N 7  
A1IOW C6  C7  SING N N 8  
A1IOW C8  C7  SING N N 9  
A1IOW O1  C7  SING N N 10 
A1IOW C7  C9  SING N N 11 
A1IOW C10 C9  SING N N 12 
A1IOW C9  O2  SING N N 13 
A1IOW O2  C11 SING N N 14 
A1IOW C11 C12 SING N N 15 
A1IOW C12 C13 DOUB Y N 16 
A1IOW C12 C17 SING Y N 17 
A1IOW C13 C14 SING Y N 18 
A1IOW C14 C15 DOUB Y N 19 
A1IOW C15 C16 SING Y N 20 
A1IOW C16 C17 DOUB Y N 21 
A1IOW C17 C18 SING N N 22 
A1IOW C18 H25 SING N N 23 
A1IOW C18 H24 SING N N 24 
A1IOW C18 H26 SING N N 25 
A1IOW C16 H23 SING N N 26 
A1IOW C15 H22 SING N N 27 
A1IOW C14 H21 SING N N 28 
A1IOW C13 H20 SING N N 29 
A1IOW C11 H19 SING N N 30 
A1IOW C11 H18 SING N N 31 
A1IOW C9  H15 SING N N 32 
A1IOW C8  H12 SING N N 33 
A1IOW C8  H13 SING N N 34 
A1IOW C8  H14 SING N N 35 
A1IOW C6  H11 SING N N 36 
A1IOW C6  H10 SING N N 37 
A1IOW C5  H9  SING N N 38 
A1IOW C5  H8  SING N N 39 
A1IOW C10 H16 SING N N 40 
A1IOW C10 H17 SING N N 41 
A1IOW C2  H4  SING N N 42 
A1IOW C3  H7  SING N N 43 
A1IOW C3  H6  SING N N 44 
A1IOW C3  H5  SING N N 45 
A1IOW C1  H2  SING N N 46 
A1IOW C1  H3  SING N N 47 
A1IOW C1  H1  SING N N 48 
# 
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 
A1IOW InChI            InChI                1.06  "InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16?,17-,18+/m0/s1" 
A1IOW InChIKey         InChI                1.06  QMTNOLKHSWIQBE-UQJFVLDMSA-N                                                                                                  
A1IOW SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@]12CC[C@](C)(O1)[C@@H](C2)OCc3ccccc3C"                                                                              
A1IOW SMILES           CACTVS               3.385 "CC(C)[C]12CC[C](C)(O1)[CH](C2)OCc3ccccc3C"                                                                                  
A1IOW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1CO[C@@H]2C[C@]3(CC[C@@]2(O3)C)C(C)C"                                                                               
A1IOW SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1COC2CC3(CCC2(O3)C)C(C)C"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IOW 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(1~{S},2~{R},4~{R})-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IOW "Create component" 2024-09-17 PDBE 
A1IOW "Initial release"  2025-05-14 RCSB 
# 
