data_369
# 
_chem_comp.id                                    369 
_chem_comp.name                                  5-(4-hydroxyphenoxy)-6-(3-hydroxyphenyl)-7-methylnaphthalen-2-ol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H18 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-21 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        358.387 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     369 
_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        3DT3 
_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 
369 C10 C10 C 0 1 Y N N 14.950 -15.893 25.066 -0.565 -0.385 -0.510 C10 369 1  
369 C12 C12 C 0 1 Y N N 15.507 -17.027 22.585 0.976  2.752  -1.394 C12 369 2  
369 C13 C13 C 0 1 Y N N 15.885 -17.595 21.389 1.298  3.949  -0.786 C13 369 3  
369 C15 C15 C 0 1 Y N N 16.367 -19.647 22.506 0.383  3.144  1.285  C15 369 4  
369 C19 C19 C 0 1 Y N N 17.302 -16.164 27.146 2.371  -0.176 0.613  C19 369 5  
369 C21 C21 C 0 1 Y N N 19.585 -16.724 26.854 4.441  -1.177 -0.055 C21 369 6  
369 C22 C22 C 0 1 Y N N 19.511 -16.206 25.585 3.756  -2.270 -0.568 C22 369 7  
369 C23 C23 C 0 1 Y N N 18.357 -15.658 25.071 2.374  -2.319 -0.492 C23 369 8  
369 C1  C1  C 0 1 N N N 16.920 -12.813 26.017 0.420  -3.300 1.715  C1  369 9  
369 C2  C2  C 0 1 Y N N 15.819 -13.720 25.568 -0.426 -2.300 0.969  C2  369 10 
369 C3  C3  C 0 1 Y N N 14.604 -13.177 25.236 -1.780 -2.365 1.065  C3  369 11 
369 C4  C4  C 0 1 Y N N 13.568 -13.986 24.835 -2.581 -1.441 0.370  C4  369 12 
369 C5  C5  C 0 1 Y N N 12.374 -13.390 24.520 -3.982 -1.491 0.455  C5  369 13 
369 C6  C6  C 0 1 Y N N 11.333 -14.174 24.112 -4.734 -0.581 -0.232 C6  369 14 
369 O1  O1  O 0 1 N N N 10.156 -13.548 23.803 -6.090 -0.631 -0.148 O1  369 15 
369 C7  C7  C 0 1 Y N N 11.459 -15.542 24.006 -4.128 0.402  -1.021 C7  369 16 
369 C8  C8  C 0 1 Y N N 12.667 -16.127 24.326 -2.773 0.490  -1.107 C8  369 17 
369 C9  C9  C 0 1 Y N N 13.724 -15.350 24.744 -1.969 -0.437 -0.422 C9  369 18 
369 O2  O2  O 0 1 N N N 15.178 -17.262 24.987 0.040  0.569  -1.262 O2  369 19 
369 C11 C11 C 0 1 Y N N 15.557 -17.771 23.746 0.357  1.748  -0.664 C11 369 20 
369 C14 C14 C 0 1 Y N N 16.310 -18.898 21.354 1.002  4.148  0.555  C14 369 21 
369 O3  O3  O 0 1 N N N 16.684 -19.438 20.135 1.319  5.327  1.153  O3  369 22 
369 C16 C16 C 0 1 Y N N 15.986 -19.079 23.703 0.061  1.947  0.677  C16 369 23 
369 C17 C17 C 0 1 Y N N 15.992 -15.085 25.478 0.196  -1.316 0.186  C17 369 24 
369 C18 C18 C 0 1 Y N N 17.242 -15.644 25.874 1.675  -1.270 0.101  C18 369 25 
369 C20 C20 C 0 1 Y N N 18.465 -16.704 27.644 3.749  -0.135 0.533  C20 369 26 
369 O4  O4  O 0 1 N N N 20.645 -16.242 24.824 4.441  -3.292 -1.145 O4  369 27 
369 H12 H12 H 0 1 N N N 15.172 -16.001 22.614 1.202  2.599  -2.439 H12 369 28 
369 H13 H13 H 0 1 N N N 15.847 -17.014 20.479 1.780  4.731  -1.354 H13 369 29 
369 H15 H15 H 0 1 N N N 16.707 -20.671 22.473 0.153  3.299  2.329  H15 369 30 
369 H19 H19 H 0 1 N N N 16.418 -16.148 27.766 1.832  0.642  1.069  H19 369 31 
369 H21 H21 H 0 1 N N N 20.510 -17.140 27.224 5.519  -1.140 -0.116 H21 369 32 
369 H23 H23 H 0 1 N N N 18.329 -15.253 24.070 1.840  -3.169 -0.891 H23 369 33 
369 H1  H1  H 0 1 N N N 17.582 -12.590 25.167 0.596  -4.170 1.083  H1  369 34 
369 H1A H1A H 0 1 N N N 16.490 -11.877 26.402 1.374  -2.844 1.979  H1A 369 35 
369 H1B H1B H 0 1 N N N 17.498 -13.305 26.813 -0.098 -3.610 2.622  H1B 369 36 
369 H3  H3  H 0 1 N N N 14.461 -12.108 25.290 -2.241 -3.129 1.673  H3  369 37 
369 H5  H5  H 0 1 N N N 12.259 -12.319 24.593 -4.462 -2.246 1.061  H5  369 38 
369 HO1 HO1 H 0 1 N N N 9.656  -13.403 24.598 -6.459 -0.102 0.572  HO1 369 39 
369 H7  H7  H 0 1 N N N 10.626 -16.146 23.678 -4.743 1.111  -1.555 H7  369 40 
369 H8  H8  H 0 1 N N N 12.784 -17.198 24.248 -2.318 1.254  -1.719 H8  369 41 
369 HO3 HO3 H 0 1 N N N 16.770 -18.743 19.493 0.621  5.994  1.104  HO3 369 42 
369 H16 H16 H 0 1 N N N 16.024 -19.662 24.611 -0.421 1.165  1.246  H16 369 43 
369 H20 H20 H 0 1 N N N 18.495 -17.107 28.645 4.286  0.713  0.929  H20 369 44 
369 HO4 HO4 H 0 1 N N N 20.409 -16.250 23.904 4.698  -3.991 -0.529 HO4 369 45 
# 
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 
369 C10 C9  DOUB Y N 1  
369 C10 O2  SING N N 2  
369 C10 C17 SING Y N 3  
369 C12 C13 DOUB Y N 4  
369 C12 C11 SING Y N 5  
369 C13 C14 SING N N 6  
369 C15 C14 DOUB Y N 7  
369 C15 C16 SING N N 8  
369 C19 C18 DOUB Y N 9  
369 C19 C20 SING Y N 10 
369 C21 C22 SING N N 11 
369 C21 C20 DOUB Y N 12 
369 C22 C23 DOUB Y N 13 
369 C22 O4  SING N N 14 
369 C23 C18 SING Y N 15 
369 C1  C2  SING Y N 16 
369 C2  C3  SING N N 17 
369 C2  C17 DOUB Y N 18 
369 C3  C4  DOUB N N 19 
369 C4  C5  SING Y N 20 
369 C4  C9  SING N N 21 
369 C5  C6  DOUB N N 22 
369 C6  O1  SING N N 23 
369 C6  C7  SING N N 24 
369 C7  C8  DOUB N N 25 
369 C8  C9  SING Y N 26 
369 O2  C11 SING Y N 27 
369 C11 C16 DOUB Y N 28 
369 C14 O3  SING N N 29 
369 C17 C18 SING Y N 30 
369 C12 H12 SING Y N 31 
369 C13 H13 SING Y N 32 
369 C15 H15 SING N N 33 
369 C19 H19 SING N N 34 
369 C21 H21 SING Y N 35 
369 C23 H23 SING N N 36 
369 C1  H1  SING Y N 37 
369 C1  H1A SING N N 38 
369 C1  H1B SING Y N 39 
369 C3  H3  SING N N 40 
369 C5  H5  SING N N 41 
369 O1  HO1 SING Y N 42 
369 C7  H7  SING N N 43 
369 C8  H8  SING N N 44 
369 O3  HO3 SING N N 45 
369 C16 H16 SING N N 46 
369 C20 H20 SING N N 47 
369 O4  HO4 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 
369 SMILES           ACDLabs              10.04 O(c2c(c1cccc(O)c1)c(cc3c2ccc(O)c3)C)c4ccc(O)cc4                                                                        
369 InChI            InChI                1.02b InChI=1/C23H18O4/c1-14-11-16-13-19(26)7-10-21(16)23(27-20-8-5-17(24)6-9-20)22(14)15-3-2-4-18(25)12-15/h2-13,24-26H,1H3 
369 InChIKey         InChI                1.02b OKUBOIRIRQHVSM-UHFFFAOYAM                                                                                              
369 SMILES_CANONICAL CACTVS               3.341 Cc1cc2cc(O)ccc2c(Oc3ccc(O)cc3)c1c4cccc(O)c4                                                                            
369 SMILES           CACTVS               3.341 Cc1cc2cc(O)ccc2c(Oc3ccc(O)cc3)c1c4cccc(O)c4                                                                            
369 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc2cc(ccc2c(c1c3cccc(c3)O)Oc4ccc(cc4)O)O                                                                            
369 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc2cc(ccc2c(c1c3cccc(c3)O)Oc4ccc(cc4)O)O                                                                            
# 
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 
369 "SYSTEMATIC NAME" ACDLabs              10.04 5-(4-hydroxyphenoxy)-6-(3-hydroxyphenyl)-7-methylnaphthalen-2-ol  
369 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-(4-hydroxyphenoxy)-6-(3-hydroxyphenyl)-7-methyl-naphthalen-2-ol 
# 
