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 2011-06-04 _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 Y N 6 369 C15 C14 DOUB Y N 7 369 C15 C16 SING Y N 8 369 C19 C18 DOUB Y N 9 369 C19 C20 SING Y N 10 369 C21 C22 SING Y 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 N N 16 369 C2 C3 SING Y N 17 369 C2 C17 DOUB Y N 18 369 C3 C4 DOUB Y N 19 369 C4 C5 SING Y N 20 369 C4 C9 SING Y N 21 369 C5 C6 DOUB Y N 22 369 C6 O1 SING N N 23 369 C6 C7 SING Y N 24 369 C7 C8 DOUB Y N 25 369 C8 C9 SING Y N 26 369 O2 C11 SING N 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 N N 31 369 C13 H13 SING N N 32 369 C15 H15 SING N N 33 369 C19 H19 SING N N 34 369 C21 H21 SING N N 35 369 C23 H23 SING N N 36 369 C1 H1 SING N N 37 369 C1 H1A SING N N 38 369 C1 H1B SING N N 39 369 C3 H3 SING N N 40 369 C5 H5 SING N N 41 369 O1 HO1 SING N 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 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" 369 InChI InChI 1.03 "InChI=1S/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 1.03 OKUBOIRIRQHVSM-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 369 "Create component" 2008-07-21 RCSB 369 "Modify aromatic_flag" 2011-06-04 RCSB 369 "Modify descriptor" 2011-06-04 RCSB #