data_N0Y
# 
_chem_comp.id                                    N0Y 
_chem_comp.name                                  1-benzyl-4-methoxybenzene 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-04-29 
_chem_comp.pdbx_modified_date                    2022-06-10 
_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                        198.260 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N0Y 
_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        7LLQ 
_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.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 
N0Y C1  C1  C 0 1 Y N N 29.404 11.723 3.887 2.670  -1.098 0.294  C1  N0Y 1  
N0Y C10 C2  C 0 1 Y N N 28.678 5.947  3.938 -2.103 -1.384 0.419  C10 N0Y 2  
N0Y C11 C3  C 0 1 Y N N 27.299 5.949  3.798 -2.805 -0.197 0.270  C11 N0Y 3  
N0Y C12 C4  C 0 1 Y N N 26.659 7.091  3.347 -2.258 0.840  -0.471 C12 N0Y 4  
N0Y C13 C5  C 0 1 Y N N 27.398 8.224  3.033 -1.017 0.689  -1.058 C13 N0Y 5  
N0Y C15 C6  C 0 1 N N N 26.663 4.412  5.450 -4.691 1.199  0.652  C15 N0Y 6  
N0Y C2  C7  C 0 1 Y N N 29.798 10.393 4.003 2.103  -0.199 -0.590 C2  N0Y 7  
N0Y C3  C8  C 0 1 Y N N 30.360 9.929  5.183 2.516  1.120  -0.594 C3  N0Y 8  
N0Y C4  C9  C 0 1 Y N N 30.519 10.807 6.246 3.496  1.541  0.286  C4  N0Y 9  
N0Y C5  C10 C 0 1 Y N N 30.125 12.136 6.137 4.062  0.642  1.170  C5  N0Y 10 
N0Y C6  C11 C 0 1 Y N N 29.564 12.597 4.954 3.650  -0.678 1.174  C6  N0Y 11 
N0Y C7  C12 C 0 1 N N N 29.615 9.444  2.823 1.035  -0.657 -1.549 C7  N0Y 12 
N0Y C8  C13 C 0 1 Y N N 28.778 8.216  3.182 -0.319 -0.495 -0.908 C8  N0Y 13 
N0Y C9  C14 C 0 1 Y N N 29.419 7.076  3.628 -0.859 -1.529 -0.165 C9  N0Y 14 
N0Y O14 O1  O 0 1 N N N 26.558 4.807  4.114 -4.026 -0.051 0.848  O14 N0Y 15 
N0Y H1  H1  H 0 1 N N N 28.972 12.077 2.963 2.344  -2.128 0.300  H1  N0Y 16 
N0Y H2  H2  H 0 1 N N N 29.179 5.058  4.292 -2.526 -2.194 0.996  H2  N0Y 17 
N0Y H3  H3  H 0 1 N N N 25.584 7.101  3.239 -2.803 1.766  -0.590 H3  N0Y 18 
N0Y H4  H4  H 0 1 N N N 26.899 9.111  2.673 -0.593 1.495  -1.639 H4  N0Y 19 
N0Y H5  H5  H 0 1 N N N 26.054 3.511  5.616 -5.653 1.183  1.164  H5  N0Y 20 
N0Y H6  H6  H 0 1 N N N 27.715 4.192  5.686 -4.078 2.004  1.055  H6  N0Y 21 
N0Y H7  H7  H 0 1 N N N 26.303 5.222  6.101 -4.850 1.362  -0.414 H7  N0Y 22 
N0Y H8  H8  H 0 1 N N N 30.670 8.898  5.273 2.073  1.822  -1.285 H8  N0Y 23 
N0Y H9  H9  H 0 1 N N N 30.954 10.454 7.169 3.818  2.571  0.283  H9  N0Y 24 
N0Y H10 H10 H 0 1 N N N 30.255 12.809 6.972 4.828  0.970  1.858  H10 N0Y 25 
N0Y H11 H11 H 0 1 N N N 29.254 13.628 4.864 4.094  -1.380 1.864  H11 N0Y 26 
N0Y H12 H12 H 0 1 N N N 30.606 9.108  2.484 1.081  -0.057 -2.458 H12 N0Y 27 
N0Y H13 H13 H 0 1 N N N 29.113 9.987  2.009 1.196  -1.706 -1.798 H13 N0Y 28 
N0Y H14 H14 H 0 1 N N N 30.494 7.065  3.735 -0.313 -2.453 -0.049 H14 N0Y 29 
# 
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 
N0Y C7  C8  SING N N 1  
N0Y C7  C2  SING N N 2  
N0Y C13 C8  DOUB Y N 3  
N0Y C13 C12 SING Y N 4  
N0Y C8  C9  SING Y N 5  
N0Y C12 C11 DOUB Y N 6  
N0Y C9  C10 DOUB Y N 7  
N0Y C11 C10 SING Y N 8  
N0Y C11 O14 SING N N 9  
N0Y C1  C2  DOUB Y N 10 
N0Y C1  C6  SING Y N 11 
N0Y C2  C3  SING Y N 12 
N0Y O14 C15 SING N N 13 
N0Y C6  C5  DOUB Y N 14 
N0Y C3  C4  DOUB Y N 15 
N0Y C5  C4  SING Y N 16 
N0Y C1  H1  SING N N 17 
N0Y C10 H2  SING N N 18 
N0Y C12 H3  SING N N 19 
N0Y C13 H4  SING N N 20 
N0Y C15 H5  SING N N 21 
N0Y C15 H6  SING N N 22 
N0Y C15 H7  SING N N 23 
N0Y C3  H8  SING N N 24 
N0Y C4  H9  SING N N 25 
N0Y C5  H10 SING N N 26 
N0Y C6  H11 SING N N 27 
N0Y C7  H12 SING N N 28 
N0Y C7  H13 SING N N 29 
N0Y C9  H14 SING N N 30 
# 
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 
N0Y SMILES           ACDLabs              12.01 "c1c(cccc1)Cc2ccc(cc2)OC"                                                     
N0Y InChI            InChI                1.03  "InChI=1S/C14H14O/c1-15-14-9-7-13(8-10-14)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3" 
N0Y InChIKey         InChI                1.03  GQLYCRTUQGSDSM-UHFFFAOYSA-N                                                   
N0Y SMILES_CANONICAL CACTVS               3.385 "COc1ccc(Cc2ccccc2)cc1"                                                       
N0Y SMILES           CACTVS               3.385 "COc1ccc(Cc2ccccc2)cc1"                                                       
N0Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)Cc2ccccc2"                                                       
N0Y SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)Cc2ccccc2"                                                       
# 
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 
N0Y "SYSTEMATIC NAME" ACDLabs              12.01 1-benzyl-4-methoxybenzene           
N0Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-methoxy-4-(phenylmethyl)benzene" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
N0Y "Create component" 2019-04-29 RCSB 
N0Y "Initial release"  2022-06-15 RCSB 
# 
