data_GJ1
# 
_chem_comp.id                                    GJ1 
_chem_comp.name                                  "{6-[(4-methoxy-2-methylphenoxy)methyl]pyridin-2-yl}methanol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-05-23 
_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                        259.300 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GJ1 
_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        6DI4 
_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 
GJ1 C7  C1  C 0 1 Y N N N N N 14.190 -10.666 -19.682 1.661  -0.314 -0.000 C7  GJ1 1  
GJ1 C6  C2  C 0 1 Y N N N N N 14.518 -9.819  -18.571 2.101  1.001  0.003  C6  GJ1 2  
GJ1 C5  C3  C 0 1 Y N N N N N 15.665 -8.988  -18.607 3.455  1.276  0.002  C5  GJ1 3  
GJ1 C4  C4  C 0 1 Y N N N N N 16.517 -8.983  -19.763 4.374  0.238  -0.003 C4  GJ1 4  
GJ1 C2  C5  C 0 1 Y N N N N N 15.043 -10.660 -20.846 2.580  -1.353 0.001  C2  GJ1 5  
GJ1 C13 C6  C 0 1 Y N N N N N 11.567 -14.261 -19.191 -2.240 -1.316 0.002  C13 GJ1 6  
GJ1 C11 C7  C 0 1 N N N N N N 12.362 -11.945 -18.470 -0.561 0.534  0.005  C11 GJ1 7  
GJ1 C1  C8  C 0 1 N N N N N N 14.740 -11.545 -22.054 2.102  -2.782 0.004  C1  GJ1 8  
GJ1 C3  C9  C 0 1 Y N N N N N 16.197 -9.819  -20.873 3.933  -1.078 -0.006 C3  GJ1 9  
GJ1 O8  O1  O 0 1 N N N N N N 17.669 -8.170  -19.821 5.706  0.509  -0.005 O8  GJ1 10 
GJ1 C9  C10 C 0 1 N N N N N N 17.544 -6.846  -19.237 6.088  1.886  -0.002 C9  GJ1 11 
GJ1 O10 O2  O 0 1 N N N N N N 13.058 -11.523 -19.672 0.328  -0.585 0.001  O10 GJ1 12 
GJ1 C12 C11 C 0 1 Y N N N N N 11.242 -12.911 -18.875 -1.986 0.043  0.006  C12 GJ1 13 
GJ1 C14 C12 C 0 1 Y N N N N N 10.535 -15.153 -19.567 -3.555 -1.757 -0.003 C14 GJ1 14 
GJ1 C15 C13 C 0 1 Y N N N N N 9.194  -14.701 -19.625 -4.568 -0.812 -0.004 C15 GJ1 15 
GJ1 C16 C14 C 0 1 Y N N N N N 8.900  -13.344 -19.302 -4.237 0.530  -0.001 C16 GJ1 16 
GJ1 N17 N1  N 0 1 Y N N N N N 9.927  -12.492 -18.938 -2.976 0.914  0.010  N17 GJ1 17 
GJ1 C18 C15 C 0 1 N N N N N N 7.458  -12.815 -19.351 -5.331 1.567  -0.002 C18 GJ1 18 
GJ1 O19 O3  O 0 1 N N N N N N 6.557  -13.872 -19.750 -6.603 0.917  -0.007 O19 GJ1 19 
GJ1 H1  H1  H 0 1 N N N N N N 13.883 -9.815  -17.697 1.385  1.810  0.006  H1  GJ1 20 
GJ1 H2  H2  H 0 1 N N N N N N 15.899 -8.357  -17.763 3.798  2.301  0.004  H2  GJ1 21 
GJ1 H3  H3  H 0 1 N N N N N N 12.591 -14.601 -19.144 -1.425 -2.024 -0.001 H3  GJ1 22 
GJ1 H4  H4  H 0 1 N N N N N N 13.064 -12.453 -17.793 -0.384 1.135  0.897  H4  GJ1 23 
GJ1 H5  H5  H 0 1 N N N N N N 11.932 -11.069 -17.962 -0.387 1.140  -0.883 H5  GJ1 24 
GJ1 H6  H6  H 0 1 N N N N N N 15.235 -12.519 -21.929 1.986  -3.128 -1.023 H6  GJ1 25 
GJ1 H7  H7  H 0 1 N N N N N N 13.653 -11.694 -22.136 2.830  -3.408 0.518  H7  GJ1 26 
GJ1 H8  H8  H 0 1 N N N N N N 15.113 -11.059 -22.967 1.143  -2.843 0.518  H8  GJ1 27 
GJ1 H9  H9  H 0 1 N N N N N N 16.835 -9.816  -21.744 4.649  -1.887 -0.005 H9  GJ1 28 
GJ1 H10 H10 H 0 1 N N N N N N 18.498 -6.308  -19.340 5.689  2.376  -0.890 H10 GJ1 29 
GJ1 H11 H11 H 0 1 N N N N N N 16.751 -6.289  -19.757 5.692  2.371  0.891  H11 GJ1 30 
GJ1 H12 H12 H 0 1 N N N N N N 17.289 -6.938  -18.171 7.176  1.961  -0.003 H12 GJ1 31 
GJ1 H13 H13 H 0 1 N N N N N N 10.770 -16.179 -19.810 -3.783 -2.813 -0.006 H13 GJ1 32 
GJ1 H14 H14 H 0 1 N N N N N N 8.402  -15.378 -19.911 -5.603 -1.120 -0.008 H14 GJ1 33 
GJ1 H15 H15 H 0 1 N N N N N N 7.397  -11.991 -20.077 -5.244 2.188  0.889  H15 GJ1 34 
GJ1 H16 H16 H 0 1 N N N N N N 7.171  -12.448 -18.355 -5.239 2.192  -0.891 H16 GJ1 35 
GJ1 H17 H17 H 0 1 N N N N N N 5.668  -13.537 -19.778 -7.356 1.525  -0.008 H17 GJ1 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 
GJ1 C1  C2  SING N N 1  
GJ1 C3  C2  DOUB Y N 2  
GJ1 C3  C4  SING Y N 3  
GJ1 C2  C7  SING Y N 4  
GJ1 O8  C4  SING N N 5  
GJ1 O8  C9  SING N N 6  
GJ1 C4  C5  DOUB Y N 7  
GJ1 O19 C18 SING N N 8  
GJ1 C7  O10 SING N N 9  
GJ1 C7  C6  DOUB Y N 10 
GJ1 O10 C11 SING N N 11 
GJ1 C15 C14 DOUB Y N 12 
GJ1 C15 C16 SING Y N 13 
GJ1 C14 C13 SING Y N 14 
GJ1 C18 C16 SING N N 15 
GJ1 C16 N17 DOUB Y N 16 
GJ1 C13 C12 DOUB Y N 17 
GJ1 N17 C12 SING Y N 18 
GJ1 C12 C11 SING N N 19 
GJ1 C5  C6  SING Y N 20 
GJ1 C6  H1  SING N N 21 
GJ1 C5  H2  SING N N 22 
GJ1 C13 H3  SING N N 23 
GJ1 C11 H4  SING N N 24 
GJ1 C11 H5  SING N N 25 
GJ1 C1  H6  SING N N 26 
GJ1 C1  H7  SING N N 27 
GJ1 C1  H8  SING N N 28 
GJ1 C3  H9  SING N N 29 
GJ1 C9  H10 SING N N 30 
GJ1 C9  H11 SING N N 31 
GJ1 C9  H12 SING N N 32 
GJ1 C14 H13 SING N N 33 
GJ1 C15 H14 SING N N 34 
GJ1 C18 H15 SING N N 35 
GJ1 C18 H16 SING N N 36 
GJ1 O19 H17 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 
GJ1 SMILES           ACDLabs              12.01 "c2(OCc1cccc(n1)CO)ccc(cc2C)OC"                                                                   
GJ1 InChI            InChI                1.03  "InChI=1S/C15H17NO3/c1-11-8-14(18-2)6-7-15(11)19-10-13-5-3-4-12(9-17)16-13/h3-8,17H,9-10H2,1-2H3" 
GJ1 InChIKey         InChI                1.03  GBTFLQPUSKDFPL-UHFFFAOYSA-N                                                                       
GJ1 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(OCc2cccc(CO)n2)c(C)c1"                                                                   
GJ1 SMILES           CACTVS               3.385 "COc1ccc(OCc2cccc(CO)n2)c(C)c1"                                                                   
GJ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1OCc2cccc(n2)CO)OC"                                                                     
GJ1 SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1OCc2cccc(n2)CO)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 
GJ1 "SYSTEMATIC NAME" ACDLabs              12.01 "{6-[(4-methoxy-2-methylphenoxy)methyl]pyridin-2-yl}methanol"  
GJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[6-[(4-methoxy-2-methyl-phenoxy)methyl]pyridin-2-yl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GJ1 "Create component" 2018-05-23 RCSB 
GJ1 "Initial release"  2018-09-05 RCSB 
GJ1 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            GJ1 
_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      ? 
# 
