data_5J0 # _chem_comp.id 5J0 _chem_comp.name "3-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(4-hydroxyphenyl)methyl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-28 _chem_comp.pdbx_modified_date 2016-04-29 _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 320.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5J0 _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 5DXM _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 5J0 C01 C1 C 0 1 N N N 19.087 -2.777 8.506 -2.642 -1.655 -1.387 C01 5J0 1 5J0 C02 C2 C 0 1 N N N 17.693 -3.336 8.705 -1.950 -2.961 -1.747 C02 5J0 2 5J0 C03 C3 C 0 1 N N N 16.944 -3.420 7.386 -0.436 -2.906 -1.599 C03 5J0 3 5J0 C04 C4 C 0 1 N N N 17.774 -3.870 6.198 0.003 -2.362 -0.241 C04 5J0 4 5J0 C05 C5 C 0 1 N N N 18.079 -5.365 6.202 -0.416 -3.286 0.900 C05 5J0 5 5J0 C06 C6 C 0 1 N N N 19.008 -5.861 7.288 -1.926 -3.382 1.057 C06 5J0 6 5J0 C07 C7 C 0 1 N N N 20.141 -4.891 7.558 -2.617 -2.028 1.113 C07 5J0 7 5J0 C08 C8 C 0 1 N N N 19.841 -3.402 7.353 -2.202 -1.106 -0.032 C08 5J0 8 5J0 C09 C9 C 0 1 N N N 19.058 -3.103 6.092 -0.684 -1.023 -0.033 C09 5J0 9 5J0 C10 C10 C 0 1 N N N 19.475 -2.332 5.058 -0.016 0.122 0.132 C10 5J0 10 5J0 C11 C11 C 0 1 Y N N 20.684 -1.738 5.089 -0.758 1.390 0.331 C11 5J0 11 5J0 C12 C12 C 0 1 Y N N 18.703 -1.967 4.005 1.466 0.123 0.118 C12 5J0 12 5J0 C13 C13 C 0 1 Y N N 19.239 -1.822 2.788 2.175 -0.547 1.113 C13 5J0 13 5J0 C14 C14 C 0 1 Y N N 18.540 -1.456 1.731 3.554 -0.548 1.094 C14 5J0 14 5J0 C15 C15 C 0 1 Y N N 17.252 -1.195 1.813 4.236 0.118 0.084 C15 5J0 15 5J0 C16 C16 C 0 1 Y N N 16.696 -1.345 3.002 3.533 0.787 -0.908 C16 5J0 16 5J0 C17 C17 C 0 1 Y N N 17.404 -1.700 4.060 2.154 0.791 -0.895 C17 5J0 17 5J0 C18 C18 C 0 1 Y N N 21.820 -2.414 4.928 -0.681 2.401 -0.626 C18 5J0 18 5J0 C19 C19 C 0 1 Y N N 23.019 -1.872 4.949 -1.376 3.584 -0.435 C19 5J0 19 5J0 C20 C20 C 0 1 Y N N 23.134 -0.588 5.149 -2.147 3.760 0.707 C20 5J0 20 5J0 C21 C21 C 0 1 Y N N 22.040 0.129 5.327 -2.223 2.758 1.656 C21 5J0 21 5J0 C22 C22 C 0 1 Y N N 20.852 -0.443 5.291 -1.538 1.574 1.471 C22 5J0 22 5J0 O01 O1 O 0 1 N N N 16.533 -0.827 0.757 5.595 0.115 0.068 O01 5J0 23 5J0 O02 O2 O 0 1 N N N 24.113 -2.602 4.787 -1.304 4.572 -1.365 O02 5J0 24 5J0 H1 H1 H 0 1 N N N 19.663 -2.946 9.428 -2.429 -0.910 -2.163 H1 5J0 25 5J0 H2 H2 H 0 1 N N N 19.003 -1.696 8.319 -3.727 -1.816 -1.374 H2 5J0 26 5J0 H3 H3 H 0 1 N N N 17.138 -2.681 9.392 -2.378 -3.804 -1.231 H3 5J0 27 5J0 H4 H4 H 0 1 N N N 17.769 -4.344 9.140 -2.158 -3.146 -2.825 H4 5J0 28 5J0 H5 H5 H 0 1 N N N 16.540 -2.422 7.160 -0.026 -3.915 -1.733 H5 5J0 29 5J0 H6 H6 H 0 1 N N N 16.115 -4.132 7.511 -0.021 -2.273 -2.393 H6 5J0 30 5J0 H7 H7 H 0 1 N N N 17.188 -3.660 5.291 1.096 -2.221 -0.229 H7 5J0 31 5J0 H8 H8 H 0 1 N N N 17.124 -5.901 6.308 -0.010 -4.289 0.719 H8 5J0 32 5J0 H9 H9 H 0 1 N N N 18.534 -5.616 5.232 0.019 -2.920 1.838 H9 5J0 33 5J0 H10 H10 H 0 1 N N N 18.430 -5.997 8.214 -2.371 -4.034 0.322 H10 5J0 34 5J0 H11 H11 H 0 1 N N N 19.434 -6.826 6.976 -2.115 -3.878 2.035 H11 5J0 35 5J0 H12 H12 H 0 1 N N N 20.453 -5.027 8.604 -3.703 -2.178 1.079 H12 5J0 36 5J0 H13 H13 H 0 1 N N N 20.973 -5.158 6.890 -2.381 -1.544 2.069 H13 5J0 37 5J0 H14 H14 H 0 1 N N N 20.808 -2.883 7.271 -2.625 -0.101 0.123 H14 5J0 38 5J0 H15 H15 H 0 1 N N N 20.295 -2.014 2.665 1.645 -1.065 1.899 H15 5J0 39 5J0 H16 H16 H 0 1 N N N 19.036 -1.368 0.776 4.104 -1.067 1.865 H16 5J0 40 5J0 H17 H17 H 0 1 N N N 15.635 -1.173 3.112 4.066 1.304 -1.692 H17 5J0 41 5J0 H18 H18 H 0 1 N N N 16.902 -1.776 5.013 1.607 1.308 -1.670 H18 5J0 42 5J0 H19 H19 H 0 1 N N N 21.753 -3.480 4.769 -0.081 2.263 -1.513 H19 5J0 43 5J0 H20 H20 H 0 1 N N N 24.107 -0.120 5.169 -2.688 4.683 0.854 H20 5J0 44 5J0 H21 H21 H 0 1 N N N 22.118 1.192 5.503 -2.823 2.901 2.542 H21 5J0 45 5J0 H22 H22 H 0 1 N N N 19.978 0.175 5.433 -1.603 0.791 2.212 H22 5J0 46 5J0 H23 H23 H 0 1 N N N 15.631 -0.686 1.021 5.981 -0.621 -0.426 H23 5J0 47 5J0 H24 H24 H 0 1 N N N 24.878 -2.041 4.832 -1.982 4.515 -2.053 H24 5J0 48 # 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 5J0 O01 C15 SING N N 1 5J0 C14 C15 DOUB Y N 2 5J0 C14 C13 SING Y N 3 5J0 C15 C16 SING Y N 4 5J0 C13 C12 DOUB Y N 5 5J0 C16 C17 DOUB Y N 6 5J0 C12 C17 SING Y N 7 5J0 C12 C10 SING N N 8 5J0 O02 C19 SING N N 9 5J0 C18 C19 DOUB Y N 10 5J0 C18 C11 SING Y N 11 5J0 C19 C20 SING Y N 12 5J0 C10 C11 SING N N 13 5J0 C10 C09 DOUB N N 14 5J0 C11 C22 DOUB Y N 15 5J0 C20 C21 DOUB Y N 16 5J0 C22 C21 SING Y N 17 5J0 C09 C04 SING N N 18 5J0 C09 C08 SING N N 19 5J0 C04 C05 SING N N 20 5J0 C04 C03 SING N N 21 5J0 C05 C06 SING N N 22 5J0 C06 C07 SING N N 23 5J0 C08 C07 SING N N 24 5J0 C08 C01 SING N N 25 5J0 C03 C02 SING N N 26 5J0 C01 C02 SING N N 27 5J0 C01 H1 SING N N 28 5J0 C01 H2 SING N N 29 5J0 C02 H3 SING N N 30 5J0 C02 H4 SING N N 31 5J0 C03 H5 SING N N 32 5J0 C03 H6 SING N N 33 5J0 C04 H7 SING N N 34 5J0 C05 H8 SING N N 35 5J0 C05 H9 SING N N 36 5J0 C06 H10 SING N N 37 5J0 C06 H11 SING N N 38 5J0 C07 H12 SING N N 39 5J0 C07 H13 SING N N 40 5J0 C08 H14 SING N N 41 5J0 C13 H15 SING N N 42 5J0 C14 H16 SING N N 43 5J0 C16 H17 SING N N 44 5J0 C17 H18 SING N N 45 5J0 C18 H19 SING N N 46 5J0 C20 H20 SING N N 47 5J0 C21 H21 SING N N 48 5J0 C22 H22 SING N N 49 5J0 O01 H23 SING N N 50 5J0 O02 H24 SING N N 51 # 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 5J0 SMILES ACDLabs 12.01 "C1CCC\2CCCC1C/2=C(/c3cccc(c3)O)c4ccc(cc4)O" 5J0 InChI InChI 1.03 "InChI=1S/C22H24O2/c23-19-12-10-17(11-13-19)22(18-8-3-9-20(24)14-18)21-15-4-1-5-16(21)7-2-6-15/h3,8-16,23-24H,1-2,4-7H2/b22-21-/t15-,16+" 5J0 InChIKey InChI 1.03 MPHSLLGYXNIWMO-MVFCNCFGSA-N 5J0 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)[C](c2cccc(O)c2)=[C]3C4C[CH2]CC3CCC4" 5J0 SMILES CACTVS 3.385 "Oc1ccc(cc1)[C](c2cccc(O)c2)=[C]3C4C[CH2]CC3CCC4" 5J0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)O)C(=C2C3CCCC2CCC3)c4ccc(cc4)O" 5J0 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)O)C(=C2C3CCCC2CCC3)c4ccc(cc4)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 5J0 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(4-hydroxyphenyl)methyl]phenol" 5J0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5J0 "Create component" 2015-09-28 RCSB 5J0 "Initial release" 2016-05-04 RCSB #