data_7FL # _chem_comp.id 7FL _chem_comp.name "4,4'-(cycloheptylidenemethylene)diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 O2" _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 294.387 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7FL _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 5TMU _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 7FL O01 O1 O 0 1 N N N -6.959 -0.153 19.004 4.923 -2.489 -0.364 O01 7FL 1 7FL C02 C1 C 0 1 Y N N -6.395 0.949 19.671 3.737 -1.850 -0.186 C02 7FL 2 7FL C03 C2 C 0 1 Y N N -6.873 2.225 19.425 2.881 -2.249 0.831 C03 7FL 3 7FL C04 C3 C 0 1 Y N N -6.315 3.311 20.082 1.677 -1.602 1.015 C04 7FL 4 7FL C05 C4 C 0 1 Y N N -5.284 3.121 20.991 1.321 -0.545 0.178 C05 7FL 5 7FL C06 C5 C 0 1 N N N -4.667 4.303 21.707 0.027 0.153 0.373 C06 7FL 6 7FL C07 C6 C 0 1 Y N N -3.232 4.663 21.374 -1.247 -0.575 0.161 C07 7FL 7 7FL C08 C7 C 0 1 Y N N -2.300 4.889 22.376 -1.584 -1.039 -1.110 C08 7FL 8 7FL C09 C8 C 0 1 Y N N -0.994 5.214 22.044 -2.770 -1.715 -1.304 C09 7FL 9 7FL C10 C9 C 0 1 Y N N -0.612 5.300 20.715 -3.629 -1.933 -0.235 C10 7FL 10 7FL O11 O2 O 0 1 N N N 0.716 5.625 20.383 -4.797 -2.600 -0.430 O11 7FL 11 7FL C12 C10 C 0 1 Y N N -1.538 5.065 19.711 -3.297 -1.472 1.032 C12 7FL 12 7FL C13 C11 C 0 1 Y N N -2.845 4.745 20.044 -2.109 -0.801 1.233 C13 7FL 13 7FL C14 C12 C 0 1 N N N -5.366 4.972 22.652 0.010 1.440 0.741 C14 7FL 14 7FL C15 C13 C 0 1 N N N -5.245 6.479 22.763 -1.306 2.112 0.928 C15 7FL 15 7FL C16 C14 C 0 1 N N N -6.590 7.172 22.760 -1.755 2.761 -0.406 C16 7FL 16 7FL C17 C15 C 0 1 N N N -7.187 7.305 24.142 -0.891 3.911 -0.720 C17 7FL 17 7FL C18 C16 C 0 1 N N N -7.818 6.019 24.623 0.572 3.566 -0.957 C18 7FL 18 7FL C19 C17 C 0 1 N N N -6.822 4.886 24.707 1.306 3.579 0.362 C19 7FL 19 7FL C20 C18 C 0 1 N N N -6.505 4.271 23.364 1.333 2.153 0.956 C20 7FL 20 7FL C21 C19 C 0 1 Y N N -4.804 1.844 21.231 2.183 -0.146 -0.842 C21 7FL 21 7FL C22 C20 C 0 1 Y N N -5.360 0.758 20.573 3.388 -0.794 -1.017 C22 7FL 22 7FL H1 H1 H 0 1 N N N -6.522 -0.950 19.282 5.655 -2.108 0.139 H1 7FL 23 7FL H2 H2 H 0 1 N N N -7.679 2.374 18.722 3.158 -3.068 1.479 H2 7FL 24 7FL H3 H3 H 0 1 N N N -6.684 4.307 19.886 1.011 -1.914 1.806 H3 7FL 25 7FL H5 H5 H 0 1 N N N -2.591 4.812 23.413 -0.916 -0.868 -1.942 H5 7FL 26 7FL H6 H6 H 0 1 N N N -0.271 5.401 22.824 -3.031 -2.075 -2.288 H6 7FL 27 7FL H7 H7 H 0 1 N N N 1.219 5.754 21.178 -4.727 -3.557 -0.314 H7 7FL 28 7FL H8 H8 H 0 1 N N N -1.243 5.131 18.674 -3.965 -1.648 1.862 H8 7FL 29 7FL H9 H9 H 0 1 N N N -3.567 4.558 19.263 -1.852 -0.443 2.219 H9 7FL 30 7FL H11 H11 H 0 1 N N N -4.725 6.723 23.701 -2.047 1.377 1.241 H11 7FL 31 7FL H12 H12 H 0 1 N N N -4.656 6.849 21.911 -1.214 2.883 1.693 H12 7FL 32 7FL H13 H13 H 0 1 N N N -6.465 8.178 22.333 -1.684 2.026 -1.208 H13 7FL 33 7FL H14 H14 H 0 1 N N N -7.283 6.591 22.133 -2.787 3.098 -0.315 H14 7FL 34 7FL H15 H15 H 0 1 N N N -6.391 7.592 24.845 -1.279 4.398 -1.615 H15 7FL 35 7FL H16 H16 H 0 1 N N N -7.957 8.090 24.120 -0.948 4.620 0.106 H16 7FL 36 7FL H17 H17 H 0 1 N N N -8.247 6.188 25.622 0.645 2.575 -1.405 H17 7FL 37 7FL H18 H18 H 0 1 N N N -8.618 5.735 23.924 1.016 4.302 -1.628 H18 7FL 38 7FL H19 H19 H 0 1 N N N -7.236 4.104 25.360 2.328 3.926 0.206 H19 7FL 39 7FL H20 H20 H 0 1 N N N -5.889 5.272 25.143 0.797 4.248 1.055 H20 7FL 40 7FL H21 H21 H 0 1 N N N -7.403 4.327 22.731 1.536 2.213 2.025 H21 7FL 41 7FL H22 H22 H 0 1 N N N -6.229 3.217 23.516 2.127 1.582 0.475 H22 7FL 42 7FL H23 H23 H 0 1 N N N -3.996 1.694 21.932 1.910 0.672 -1.492 H23 7FL 43 7FL H24 H24 H 0 1 N N N -4.987 -0.237 20.763 4.058 -0.483 -1.805 H24 7FL 44 # 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 7FL O01 C02 SING N N 1 7FL C03 C02 DOUB Y N 2 7FL C03 C04 SING Y N 3 7FL C02 C22 SING Y N 4 7FL C12 C13 DOUB Y N 5 7FL C12 C10 SING Y N 6 7FL C13 C07 SING Y N 7 7FL C04 C05 DOUB Y N 8 7FL O11 C10 SING N N 9 7FL C22 C21 DOUB Y N 10 7FL C10 C09 DOUB Y N 11 7FL C05 C21 SING Y N 12 7FL C05 C06 SING N N 13 7FL C07 C06 SING N N 14 7FL C07 C08 DOUB Y N 15 7FL C06 C14 DOUB N N 16 7FL C09 C08 SING Y N 17 7FL C14 C15 SING N N 18 7FL C14 C20 SING N N 19 7FL C16 C15 SING N N 20 7FL C16 C17 SING N N 21 7FL C20 C19 SING N N 22 7FL C17 C18 SING N N 23 7FL C18 C19 SING N N 24 7FL O01 H1 SING N N 25 7FL C03 H2 SING N N 26 7FL C04 H3 SING N N 27 7FL C08 H5 SING N N 28 7FL C09 H6 SING N N 29 7FL O11 H7 SING N N 30 7FL C12 H8 SING N N 31 7FL C13 H9 SING N N 32 7FL C15 H11 SING N N 33 7FL C15 H12 SING N N 34 7FL C16 H13 SING N N 35 7FL C16 H14 SING N N 36 7FL C17 H15 SING N N 37 7FL C17 H16 SING N N 38 7FL C18 H17 SING N N 39 7FL C18 H18 SING N N 40 7FL C19 H19 SING N N 41 7FL C19 H20 SING N N 42 7FL C20 H21 SING N N 43 7FL C20 H22 SING N N 44 7FL C21 H23 SING N N 45 7FL C22 H24 SING N N 46 # 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 7FL SMILES ACDLabs 12.01 "Oc1ccc(cc1)\C(=C2\CCCCCC2)c3ccc(O)cc3" 7FL InChI InChI 1.03 "InChI=1S/C20H22O2/c21-18-11-7-16(8-12-18)20(15-5-3-1-2-4-6-15)17-9-13-19(22)14-10-17/h7-14,21-22H,1-6H2" 7FL InChIKey InChI 1.03 XVTAYJKFHUKWSR-UHFFFAOYSA-N 7FL SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)C(=C2CCCCCC2)c3ccc(O)cc3" 7FL SMILES CACTVS 3.385 "Oc1ccc(cc1)C(=C2CCCCCC2)c3ccc(O)cc3" 7FL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=C2CCCCCC2)c3ccc(cc3)O)O" 7FL SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=C2CCCCCC2)c3ccc(cc3)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 7FL "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-(cycloheptylidenemethylene)diphenol" 7FL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[cycloheptylidene-(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 7FL "Create component" 2016-10-18 RCSB 7FL "Initial release" 2017-01-18 RCSB #