data_E0J
# 
_chem_comp.id                                    E0J 
_chem_comp.name                                  "2-[(4-methoxy-2-methylphenoxy)methyl]pyridine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-11-20 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        229.274 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E0J 
_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        6BNR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
E0J C4  C1  C 0 1 Y N N N N N 16.854 -9.347  -19.896 -3.600 -0.016 -0.004 C4  E0J 1  
E0J C1  C2  C 0 1 N N N N N N 14.709 -11.679 -22.120 -1.015 2.741  0.002  C1  E0J 2  
E0J C2  C3  C 0 1 Y N N N N N 15.164 -10.851 -20.922 -1.645 1.372  0.000  C2  E0J 3  
E0J C3  C4  C 0 1 Y N N N N N 16.398 -10.129 -20.997 -3.020 1.244  -0.001 C3  E0J 4  
E0J C5  C5  C 0 1 Y N N N N N 16.049 -9.288  -18.689 -2.799 -1.148 -0.004 C5  E0J 5  
E0J C6  C6  C 0 1 Y N N N N N 14.829 -10.005 -18.623 -1.423 -1.020 -0.003 C6  E0J 6  
E0J C7  C7  C 0 1 Y N N N N N 14.370 -10.793 -19.727 -0.844 0.240  -0.001 C7  E0J 7  
E0J C9  C8  C 0 1 N N N N N N 17.953 -7.207  -20.102 -5.482 -1.470 0.004  C9  E0J 8  
E0J C11 C9  C 0 1 N N N N N N 12.495 -12.030 -18.461 1.274  -0.842 -0.000 C11 E0J 9  
E0J C13 C10 C 0 1 Y N N N N N 11.349 -14.080 -19.495 3.143  0.815  0.004  C13 E0J 10 
E0J C12 C11 C 0 1 Y N N N N N 11.234 -12.775 -18.879 2.743  -0.508 0.002  C12 E0J 11 
E0J C15 C12 C 0 1 Y N N N N N 8.852  -14.158 -19.666 5.403  0.063  -0.007 C15 E0J 12 
E0J C14 C13 C 0 1 Y N N N N N 10.147 -14.762 -19.885 4.497  1.112  -0.000 C14 E0J 13 
E0J O8  O1  O 0 1 N N N N N N 18.069 -8.648  -19.981 -4.954 -0.142 0.001  O8  E0J 14 
E0J O10 O2  O 0 1 N N N N N N 13.140 -11.536 -19.680 0.511  0.365  0.001  O10 E0J 15 
E0J C16 C14 C 0 1 Y N N N N N 8.778  -12.853 -19.044 4.929  -1.235 0.003  C16 E0J 16 
E0J N17 N1  N 0 1 Y N N N N N 9.963  -12.210 -18.674 3.634  -1.481 0.002  N17 E0J 17 
E0J H1  H1  H 0 1 N N N N N N 15.105 -12.701 -22.031 -0.863 3.072  -1.025 H1  E0J 18 
E0J H2  H2  H 0 1 N N N N N N 13.610 -11.713 -22.146 -1.673 3.442  0.516  H2  E0J 19 
E0J H3  H3  H 0 1 N N N N N N 15.084 -11.220 -23.047 -0.056 2.699  0.516  H3  E0J 20 
E0J H4  H4  H 0 1 N N N N N N 16.991 -10.177 -21.899 -3.645 2.125  -0.001 H4  E0J 21 
E0J H5  H5  H 0 1 N N N N N N 16.379 -8.700  -17.845 -3.250 -2.129 -0.006 H5  E0J 22 
E0J H6  H6  H 0 1 N N N N N N 14.234 -9.956  -17.723 -0.799 -1.902 -0.003 H6  E0J 23 
E0J H7  H7  H 0 1 N N N N N N 18.957 -6.761  -20.161 -5.142 -1.999 -0.886 H7  E0J 24 
E0J H8  H8  H 0 1 N N N N N N 17.388 -6.960  -21.013 -5.136 -1.996 0.894  H8  E0J 25 
E0J H9  H9  H 0 1 N N N N N N 17.425 -6.807  -19.224 -6.571 -1.427 0.007  H9  E0J 26 
E0J H10 H10 H 0 1 N N N N N N 13.174 -12.711 -17.927 1.035  -1.423 -0.891 H10 E0J 27 
E0J H11 H11 H 0 1 N N N N N N 12.233 -11.186 -17.806 1.033  -1.425 0.889  H11 E0J 28 
E0J H12 H12 H 0 1 N N N N N N 12.317 -14.530 -19.658 2.409  1.608  0.004  H12 E0J 29 
E0J H13 H13 H 0 1 N N N N N N 7.951  -14.674 -19.963 6.465  0.258  -0.006 H13 E0J 30 
E0J H14 H14 H 0 1 N N N N N N 10.211 -15.736 -20.347 4.838  2.137  0.000  H14 E0J 31 
E0J H15 H15 H 0 1 N N N N N N 7.822  -12.383 -18.868 5.628  -2.059 0.012  H15 E0J 32 
# 
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 
E0J C1  C2  SING N N 1  
E0J C3  C2  DOUB Y N 2  
E0J C3  C4  SING Y N 3  
E0J C2  C7  SING Y N 4  
E0J C9  O8  SING N N 5  
E0J O8  C4  SING N N 6  
E0J C4  C5  DOUB Y N 7  
E0J C14 C15 DOUB Y N 8  
E0J C14 C13 SING Y N 9  
E0J C7  O10 SING N N 10 
E0J C7  C6  DOUB Y N 11 
E0J O10 C11 SING N N 12 
E0J C15 C16 SING Y N 13 
E0J C13 C12 DOUB Y N 14 
E0J C16 N17 DOUB Y N 15 
E0J C12 N17 SING Y N 16 
E0J C12 C11 SING N N 17 
E0J C5  C6  SING Y N 18 
E0J C1  H1  SING N N 19 
E0J C1  H2  SING N N 20 
E0J C1  H3  SING N N 21 
E0J C3  H4  SING N N 22 
E0J C5  H5  SING N N 23 
E0J C6  H6  SING N N 24 
E0J C9  H7  SING N N 25 
E0J C9  H8  SING N N 26 
E0J C9  H9  SING N N 27 
E0J C11 H10 SING N N 28 
E0J C11 H11 SING N N 29 
E0J C13 H12 SING N N 30 
E0J C15 H13 SING N N 31 
E0J C14 H14 SING N N 32 
E0J C16 H15 SING N N 33 
# 
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 
E0J SMILES           ACDLabs              12.01 "c1(ccc(c(C)c1)OCc2ccccn2)OC"                                                          
E0J InChI            InChI                1.03  "InChI=1S/C14H15NO2/c1-11-9-13(16-2)6-7-14(11)17-10-12-5-3-4-8-15-12/h3-9H,10H2,1-2H3" 
E0J InChIKey         InChI                1.03  IJQMLIQZWDSRCW-UHFFFAOYSA-N                                                            
E0J SMILES_CANONICAL CACTVS               3.385 "COc1ccc(OCc2ccccn2)c(C)c1"                                                            
E0J SMILES           CACTVS               3.385 "COc1ccc(OCc2ccccn2)c(C)c1"                                                            
E0J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1OCc2ccccn2)OC"                                                              
E0J SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1OCc2ccccn2)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 
E0J "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(4-methoxy-2-methylphenoxy)methyl]pyridine"  
E0J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(4-methoxy-2-methyl-phenoxy)methyl]pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
E0J "Create component" 2017-11-20 RCSB 
E0J "Initial release"  2018-09-05 RCSB 
E0J "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            E0J 
_pdbx_chem_comp_pcm.modified_residue_id                VAL 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   N 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
