data_7FG # _chem_comp.id 7FG _chem_comp.name "ethyl 3-(4-{[(1s,5s)-bicyclo[3.3.1]nonan-9-ylidene](4-hydroxyphenyl)methyl}phenyl)prop-2-enoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H30 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-18 _chem_comp.pdbx_modified_date 2017-01-13 _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 402.525 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7FG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5TMS _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 7FG C01 C1 C 0 1 N N N 20.325 -4.261 7.189 -4.368 -2.165 -0.976 C01 7FG 1 7FG C02 C2 C 0 1 N N N 19.742 -3.507 8.393 -3.575 -3.428 -1.278 C02 7FG 2 7FG C03 C3 C 0 1 N N N 18.500 -2.649 8.107 -2.073 -3.195 -1.357 C03 7FG 3 7FG C04 C4 C 0 1 N N N 17.790 -2.827 6.747 -1.530 -2.434 -0.150 C04 7FG 4 7FG C05 C5 C 0 1 N N N 16.658 -3.880 6.724 -1.679 -3.236 1.140 C05 7FG 5 7FG C06 C6 C 0 1 N N N 17.118 -5.327 6.914 -3.133 -3.471 1.523 C06 7FG 6 7FG C07 C7 C 0 1 N N N 18.384 -5.637 6.106 -3.973 -2.202 1.520 C07 7FG 7 7FG C08 C8 C 0 1 N N N 19.403 -4.483 5.967 -3.826 -1.400 0.229 C08 7FG 8 7FG C09 C9 C 0 1 N N N 18.761 -3.145 5.613 -2.343 -1.158 -0.002 C09 7FG 9 7FG C10 C10 C 0 1 N N N 19.251 -2.242 4.715 -1.805 0.063 -0.069 C10 7FG 10 7FG C11 C11 C 0 1 Y N N 20.477 -1.661 4.869 -0.350 0.219 -0.298 C11 7FG 11 7FG C12 C12 C 0 1 Y N N 18.544 -1.855 3.615 -2.664 1.262 0.085 C12 7FG 12 7FG C13 C13 C 0 1 Y N N 19.147 -1.696 2.415 -3.651 1.540 -0.859 C13 7FG 13 7FG C14 C14 C 0 1 Y N N 18.486 -1.314 1.311 -4.452 2.652 -0.710 C14 7FG 14 7FG C15 C15 C 0 1 Y N N 17.168 -1.068 1.341 -4.276 3.496 0.379 C15 7FG 15 7FG C16 C16 C 0 1 Y N N 16.547 -1.220 2.522 -3.293 3.222 1.321 C16 7FG 16 7FG C17 C17 C 0 1 Y N N 17.218 -1.601 3.621 -2.489 2.111 1.177 C17 7FG 17 7FG C18 C18 C 0 1 Y N N 20.601 -0.376 5.267 0.112 0.817 -1.472 C18 7FG 18 7FG C19 C19 C 0 1 Y N N 21.793 0.223 5.425 1.453 0.963 -1.684 C19 7FG 19 7FG C20 C20 C 0 1 Y N N 22.955 -0.421 5.197 2.366 0.511 -0.723 C20 7FG 20 7FG C21 C21 C 0 1 Y N N 22.844 -1.702 4.800 1.901 -0.088 0.454 C21 7FG 21 7FG C22 C22 C 0 1 Y N N 21.648 -2.290 4.641 0.559 -0.227 0.664 C22 7FG 22 7FG O01 O1 O 0 1 N N N 16.486 -0.683 0.231 -5.066 4.591 0.522 O01 7FG 23 7FG H1 H1 H 0 1 N N N 20.644 -5.252 7.545 -4.349 -1.512 -1.857 H1 7FG 24 7FG H2 H2 H 0 1 N N N 21.202 -3.696 6.841 -5.415 -2.436 -0.790 H2 7FG 25 7FG H3 H3 H 0 1 N N N 19.470 -4.250 9.157 -3.826 -4.236 -0.609 H3 7FG 26 7FG H4 H4 H 0 1 N N N 18.807 -1.595 8.180 -1.564 -4.164 -1.431 H4 7FG 27 7FG H5 H5 H 0 1 N N N 17.325 -1.860 6.506 -0.471 -2.177 -0.313 H5 7FG 28 7FG H6 H6 H 0 1 N N N 15.950 -3.638 7.531 -1.179 -4.205 1.022 H6 7FG 29 7FG H7 H7 H 0 1 N N N 16.146 -3.809 5.753 -1.176 -2.703 1.956 H7 7FG 30 7FG H8 H8 H 0 1 N N N 16.313 -6.002 6.586 -3.584 -4.259 0.941 H8 7FG 31 7FG H9 H9 H 0 1 N N N 17.327 -5.496 7.981 -3.131 -3.850 2.569 H9 7FG 32 7FG H10 H10 H 0 1 N N N 18.072 -5.933 5.094 -5.027 -2.471 1.659 H10 7FG 33 7FG H11 H11 H 0 1 N N N 18.896 -6.480 6.594 -3.677 -1.575 2.370 H11 7FG 34 7FG H12 H12 H 0 1 N N N 20.061 -4.749 5.126 -4.346 -0.433 0.325 H12 7FG 35 7FG H15 H15 H 0 1 N N N 20.208 -1.885 2.342 -3.789 0.885 -1.707 H15 7FG 36 7FG H16 H16 H 0 1 N N N 19.025 -1.203 0.382 -5.217 2.868 -1.441 H16 7FG 37 7FG H17 H17 H 0 1 N N N 15.486 -1.032 2.589 -3.158 3.880 2.166 H17 7FG 38 7FG H18 H18 H 0 1 N N N 16.674 -1.709 4.548 -1.728 1.895 1.913 H18 7FG 39 7FG H19 H19 H 0 1 N N N 19.705 0.193 5.466 -0.593 1.165 -2.213 H19 7FG 40 7FG H20 H20 H 0 1 N N N 21.821 1.254 5.745 1.810 1.425 -2.593 H20 7FG 41 7FG H22 H22 H 0 1 N N N 23.740 -2.272 4.604 2.604 -0.438 1.196 H22 7FG 42 7FG H23 H23 H 0 1 N N N 21.622 -3.319 4.314 0.200 -0.689 1.572 H23 7FG 43 7FG H24 H24 H 0 1 N N N 15.570 -0.557 0.449 -5.874 4.430 1.029 H24 7FG 44 7FG C1 C23 C 0 1 N N N ? ? ? 3.810 0.666 -0.950 C1 7FG 45 7FG C2 C24 C 0 1 N N N ? ? ? 4.690 0.230 -0.022 C2 7FG 46 7FG C3 C25 C 0 1 N N N ? ? ? 6.126 0.384 -0.248 C3 7FG 47 7FG O2 O2 O 0 1 N N N ? ? ? 7.004 -0.051 0.679 O2 7FG 48 7FG O1 O3 O 0 1 N N N ? ? ? 6.528 0.905 -1.270 O1 7FG 49 7FG C6 C26 C 0 1 N N N ? ? ? 8.392 0.132 0.393 C6 7FG 50 7FG C7 C27 C 0 1 N N N ? ? ? 9.228 -0.420 1.550 C7 7FG 51 7FG H25 H25 H 0 1 N N N 20.526 -2.845 8.788 -3.898 -3.776 -2.284 H25 7FG 52 7FG H26 H26 H 0 1 N N N 17.762 -2.871 8.892 -1.845 -2.633 -2.271 H26 7FG 53 7FG H13 H13 H 0 1 N N N ? ? ? 4.168 1.128 -1.858 H13 7FG 54 7FG H14 H14 H 0 1 N N N ? ? ? 4.332 -0.232 0.886 H14 7FG 55 7FG H21 H21 H 0 1 N N N ? ? ? 8.647 -0.399 -0.524 H21 7FG 56 7FG H27 H27 H 0 1 N N N ? ? ? 8.601 1.194 0.268 H27 7FG 57 7FG H28 H28 H 0 1 N N N ? ? ? 10.287 -0.280 1.332 H28 7FG 58 7FG H29 H29 H 0 1 N N N ? ? ? 8.973 0.111 2.468 H29 7FG 59 7FG H30 H30 H 0 1 N N N ? ? ? 9.020 -1.482 1.675 H30 7FG 60 # 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 7FG O01 C15 SING N N 1 7FG C14 C15 DOUB Y N 2 7FG C14 C13 SING Y N 3 7FG C15 C16 SING Y N 4 7FG C13 C12 DOUB Y N 5 7FG C16 C17 DOUB Y N 6 7FG C12 C17 SING Y N 7 7FG C12 C10 SING N N 8 7FG C22 C21 DOUB Y N 9 7FG C22 C11 SING Y N 10 7FG C10 C11 SING N N 11 7FG C10 C09 DOUB N N 12 7FG C21 C20 SING Y N 13 7FG C11 C18 DOUB Y N 14 7FG C20 C19 DOUB Y N 15 7FG C18 C19 SING Y N 16 7FG C09 C08 SING N N 17 7FG C09 C04 SING N N 18 7FG C08 C07 SING N N 19 7FG C08 C01 SING N N 20 7FG C07 C06 SING N N 21 7FG C05 C04 SING N N 22 7FG C05 C06 SING N N 23 7FG C04 C03 SING N N 24 7FG C01 C02 SING N N 25 7FG C03 C02 SING N N 26 7FG C01 H1 SING N N 27 7FG C01 H2 SING N N 28 7FG C02 H3 SING N N 29 7FG C03 H4 SING N N 30 7FG C04 H5 SING N N 31 7FG C05 H6 SING N N 32 7FG C05 H7 SING N N 33 7FG C06 H8 SING N N 34 7FG C06 H9 SING N N 35 7FG C07 H10 SING N N 36 7FG C07 H11 SING N N 37 7FG C08 H12 SING N N 38 7FG C13 H15 SING N N 39 7FG C14 H16 SING N N 40 7FG C16 H17 SING N N 41 7FG C17 H18 SING N N 42 7FG C18 H19 SING N N 43 7FG C19 H20 SING N N 44 7FG C21 H22 SING N N 45 7FG C22 H23 SING N N 46 7FG O01 H24 SING N N 47 7FG C20 C1 SING N N 48 7FG C1 C2 DOUB N N 49 7FG C2 C3 SING N N 50 7FG C3 O2 SING N N 51 7FG C3 O1 DOUB N N 52 7FG O2 C6 SING N N 53 7FG C6 C7 SING N N 54 7FG C02 H25 SING N N 55 7FG C03 H26 SING N N 56 7FG C1 H13 SING N N 57 7FG C2 H14 SING N N 58 7FG C6 H21 SING N N 59 7FG C6 H27 SING N N 60 7FG C7 H28 SING N N 61 7FG C7 H29 SING N N 62 7FG C7 H30 SING N N 63 # 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 7FG SMILES ACDLabs 12.01 "C1CCC\2CCCC1C/2=C(/c3ccc(\C=C\C(OCC)=O)cc3)c4ccc(cc4)O" 7FG InChI InChI 1.03 "InChI=1S/C27H30O3/c1-2-30-25(29)18-11-19-9-12-22(13-10-19)27(23-14-16-24(28)17-15-23)26-20-5-3-6-21(26)8-4-7-20/h9-18,20-21,28H,2-8H2,1H3/t20-,21+" 7FG InChIKey InChI 1.03 RHVDRAUCYCKSOX-OYRHEFFESA-N 7FG SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)C=Cc1ccc(cc1)[C](c2ccc(O)cc2)=[C]3C4C[CH2]CC3CCC4" 7FG SMILES CACTVS 3.385 "CCOC(=O)C=Cc1ccc(cc1)[C](c2ccc(O)cc2)=[C]3C4C[CH2]CC3CCC4" 7FG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C=Cc1ccc(cc1)C(=C2C3CCCC2CCC3)c4ccc(cc4)O" 7FG SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C=Cc1ccc(cc1)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 7FG "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl 3-(4-{[(1s,5s)-bicyclo[3.3.1]nonan-9-ylidene](4-hydroxyphenyl)methyl}phenyl)prop-2-enoate" 7FG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 3-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7FG "Create component" 2016-10-18 RCSB 7FG "Initial release" 2017-01-18 RCSB #