data_A1CYE
# 
_chem_comp.id                                    A1CYE 
_chem_comp.name                                  "methyl (3R,4R)-4-(3-methoxyphenyl)oxane-3-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-10-10 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        250.290 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CYE 
_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        13SX 
_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 
A1CYE C1  C1  C 0 1 N N N N N N -12.972 -22.776 19.740 5.050  -0.027 1.039  C1  A1CYE 1  
A1CYE O1  O1  O 0 1 N N N N N N -11.657 -22.335 20.076 3.776  0.614  1.113  O1  A1CYE 2  
A1CYE C2  C2  C 0 1 Y N N N N N -10.743 -22.160 19.066 2.852  0.262  0.181  C2  A1CYE 3  
A1CYE C3  C3  C 0 1 Y N N N N N -9.414  -22.239 19.453 1.594  0.846  0.194  C3  A1CYE 4  
A1CYE C4  C4  C 0 1 Y N N N N N -8.390  -22.052 18.528 0.657  0.486  -0.755 C4  A1CYE 5  
A1CYE C5  C5  C 0 1 N N R N N N -6.939  -22.151 18.956 -0.711 1.119  -0.741 C5  A1CYE 6  
A1CYE C6  C6  C 0 1 N N R N N N -6.358  -20.774 19.364 -1.778 0.040  -0.950 C6  A1CYE 7  
A1CYE C7  C7  C 0 1 N N N N N N -7.261  -20.085 20.365 -1.638 -1.019 0.113  C7  A1CYE 8  
A1CYE O2  O2  O 0 1 N N N N N N -8.061  -19.207 19.770 -2.543 -2.007 0.199  O2  A1CYE 9  
A1CYE C8  C8  C 0 1 N N N N N N -9.030  -18.544 20.618 -2.346 -2.992 1.247  C8  A1CYE 10 
A1CYE O3  O3  O 0 1 N N N N N N -7.268  -20.306 21.554 -0.713 -0.978 0.888  O3  A1CYE 11 
A1CYE C9  C9  C 0 1 N N N N N N -4.952  -20.929 19.922 -3.165 0.680  -0.856 C9  A1CYE 12 
A1CYE O4  O4  O 0 1 N N N N N N -4.934  -21.873 20.992 -3.307 1.321  0.413  O4  A1CYE 13 
A1CYE C10 C10 C 0 1 N N N N N N -5.280  -23.180 20.525 -2.366 2.372  0.645  C10 A1CYE 14 
A1CYE C11 C11 C 0 1 N N N N N N -6.708  -23.215 20.035 -0.947 1.799  0.611  C11 A1CYE 15 
A1CYE C12 C12 C 0 1 Y N N N N N -8.727  -21.738 17.219 0.972  -0.456 -1.717 C12 A1CYE 16 
A1CYE C13 C13 C 0 1 Y N N N N N -10.054 -21.597 16.845 2.226  -1.039 -1.732 C13 A1CYE 17 
A1CYE C14 C14 C 0 1 Y N N N N N -11.068 -21.790 17.767 3.168  -0.678 -0.789 C14 A1CYE 18 
A1CYE H1  H1  H 0 1 N N N N N N -13.575 -22.865 20.656 4.922  -1.104 1.147  H1  A1CYE 19 
A1CYE H2  H2  H 0 1 N N N N N N -13.441 -22.048 19.062 5.510  0.189  0.075  H2  A1CYE 20 
A1CYE H3  H3  H 0 1 N N N N N N -12.914 -23.755 19.243 5.691  0.344  1.839  H3  A1CYE 21 
A1CYE H4  H4  H 0 1 N N N N N N -9.170  -22.448 20.484 1.347  1.581  0.946  H4  A1CYE 22 
A1CYE H5  H5  H 0 1 N N N N N N -6.371  -22.476 18.072 -0.778 1.858  -1.539 H5  A1CYE 23 
A1CYE H6  H6  H 0 1 N N N N N N -6.303  -20.149 18.460 -1.651 -0.411 -1.934 H6  A1CYE 24 
A1CYE H7  H7  H 0 1 N N N N N N -9.629  -17.846 20.015 -1.385 -3.486 1.105  H7  A1CYE 25 
A1CYE H8  H8  H 0 1 N N N N N N -9.692  -19.295 21.075 -2.360 -2.497 2.218  H8  A1CYE 26 
A1CYE H9  H9  H 0 1 N N N N N N -8.505  -17.988 21.409 -3.145 -3.732 1.205  H9  A1CYE 27 
A1CYE H10 H10 H 0 1 N N N N N N -4.283  -21.278 19.122 -3.280 1.418  -1.651 H10 A1CYE 28 
A1CYE H11 H11 H 0 1 N N N N N N -4.602  -19.955 20.294 -3.929 -0.090 -0.962 H11 A1CYE 29 
A1CYE H12 H12 H 0 1 N N N N N N -5.164  -23.900 21.349 -2.470 3.131  -0.130 H12 A1CYE 30 
A1CYE H13 H13 H 0 1 N N N N N N -4.609  -23.457 19.699 -2.555 2.820  1.621  H13 A1CYE 31 
A1CYE H14 H14 H 0 1 N N N N N N -7.384  -23.024 20.881 -0.829 1.069  1.412  H14 A1CYE 32 
A1CYE H15 H15 H 0 1 N N N N N N -6.920  -24.208 19.613 -0.226 2.606  0.744  H15 A1CYE 33 
A1CYE H16 H16 H 0 1 N N N N N N -7.947  -21.602 16.484 0.238  -0.735 -2.459 H16 A1CYE 34 
A1CYE H17 H17 H 0 1 N N N N N N -10.299 -21.335 15.826 2.470  -1.774 -2.485 H17 A1CYE 35 
A1CYE H18 H18 H 0 1 N N N N N N -12.100 -21.654 17.480 4.147  -1.134 -0.801 H18 A1CYE 36 
# 
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 
A1CYE C13 C12 DOUB Y N 1  
A1CYE C13 C14 SING Y N 2  
A1CYE C12 C4  SING Y N 3  
A1CYE C14 C2  DOUB Y N 4  
A1CYE C4  C5  SING N N 5  
A1CYE C4  C3  DOUB Y N 6  
A1CYE C5  C6  SING N N 7  
A1CYE C5  C11 SING N N 8  
A1CYE C2  C3  SING Y N 9  
A1CYE C2  O1  SING N N 10 
A1CYE C6  C9  SING N N 11 
A1CYE C6  C7  SING N N 12 
A1CYE C1  O1  SING N N 13 
A1CYE O2  C7  SING N N 14 
A1CYE O2  C8  SING N N 15 
A1CYE C9  O4  SING N N 16 
A1CYE C11 C10 SING N N 17 
A1CYE C7  O3  DOUB N N 18 
A1CYE C10 O4  SING N N 19 
A1CYE C1  H1  SING N N 20 
A1CYE C1  H2  SING N N 21 
A1CYE C1  H3  SING N N 22 
A1CYE C3  H4  SING N N 23 
A1CYE C5  H5  SING N N 24 
A1CYE C6  H6  SING N N 25 
A1CYE C8  H7  SING N N 26 
A1CYE C8  H8  SING N N 27 
A1CYE C8  H9  SING N N 28 
A1CYE C9  H10 SING N N 29 
A1CYE C9  H11 SING N N 30 
A1CYE C10 H12 SING N N 31 
A1CYE C10 H13 SING N N 32 
A1CYE C11 H14 SING N N 33 
A1CYE C11 H15 SING N N 34 
A1CYE C12 H16 SING N N 35 
A1CYE C13 H17 SING N N 36 
A1CYE C14 H18 SING N N 37 
# 
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 
A1CYE SMILES           ACDLabs              14.52   "COC(=O)C1COCCC1c1cccc(OC)c1"                                                                                      
A1CYE InChI            InChI                1.06    "InChI=1S/C14H18O4/c1-16-11-5-3-4-10(8-11)12-6-7-18-9-13(12)14(15)17-2/h3-5,8,12-13H,6-7,9H2,1-2H3/t12-,13-/m0/s1" 
A1CYE InChIKey         InChI                1.06    NCVNWGHLUJPPQR-STQMWFEESA-N                                                                                        
A1CYE SMILES_CANONICAL CACTVS               3.385   "COC(=O)[C@H]1COCC[C@H]1c2cccc(OC)c2"                                                                              
A1CYE SMILES           CACTVS               3.385   "COC(=O)[CH]1COCC[CH]1c2cccc(OC)c2"                                                                                
A1CYE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(c1)[C@@H]2CCOC[C@@H]2C(=O)OC"                                                                            
A1CYE SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(c1)C2CCOCC2C(=O)OC"                                                                                      
# 
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 
A1CYE "SYSTEMATIC NAME" ACDLabs              14.52   "methyl (3R,4R)-4-(3-methoxyphenyl)oxane-3-carboxylate"       
A1CYE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "methyl (3~{R},4~{R})-4-(3-methoxyphenyl)oxane-3-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CYE "Create component" 2025-10-10 RCSB 
A1CYE "Initial release"  2025-12-10 RCSB 
# 
