data_7BE # _chem_comp.id 7BE _chem_comp.name ;(2~{R})-6,6,9,9-tetramethylspiro[3,4,7,8-tetrahydrobenzo[g]chromene-2,2'-3,4-dihydrochromene]-6'-carboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H30 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-28 _chem_comp.pdbx_modified_date 2017-04-21 _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 406.514 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7BE _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 5LYQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7BE C10 C1 C 0 1 Y N N 2.276 -17.472 -4.184 -1.560 0.272 1.064 C10 7BE 1 7BE C11 C2 C 0 1 Y N N 2.264 -17.899 -2.852 -0.974 -0.905 0.618 C11 7BE 2 7BE C13 C3 C 0 1 N N R 3.448 -18.042 -0.744 0.971 -2.278 0.464 C13 7BE 3 7BE C14 C4 C 0 1 N N N 4.224 -17.089 0.148 2.107 -2.780 1.361 C14 7BE 4 7BE C15 C5 C 0 1 N N N 5.457 -16.660 -0.586 2.951 -1.577 1.789 C15 7BE 5 7BE C16 C6 C 0 1 Y N N 6.221 -17.918 -1.077 3.279 -0.733 0.583 C16 7BE 6 7BE C17 C7 C 0 1 Y N N 7.587 -17.831 -1.316 4.321 0.168 0.670 C17 7BE 7 7BE C18 C8 C 0 1 Y N N 8.275 -18.961 -1.749 4.651 0.969 -0.426 C18 7BE 8 7BE C19 C9 C 0 1 N N N 9.769 -18.875 -2.017 5.765 1.930 -0.333 C19 7BE 9 7BE C22 C10 C 0 1 Y N N 7.610 -20.174 -1.947 3.920 0.854 -1.612 C22 7BE 10 7BE C23 C11 C 0 1 Y N N 6.246 -20.255 -1.714 2.884 -0.047 -1.691 C23 7BE 11 7BE C24 C12 C 0 1 Y N N 5.548 -19.126 -1.275 2.558 -0.846 -0.596 C24 7BE 12 7BE C26 C13 C 0 1 N N N 2.157 -18.430 -0.048 0.048 -3.447 0.108 C26 7BE 13 7BE C27 C14 C 0 1 N N N 1.296 -19.295 -0.923 -1.014 -2.940 -0.873 C27 7BE 14 7BE C28 C15 C 0 1 Y N N 1.318 -18.833 -2.404 -1.612 -1.658 -0.353 C28 7BE 15 7BE C29 C16 C 0 1 Y N N 0.361 -19.330 -3.296 -2.822 -1.229 -0.864 C29 7BE 16 7BE C30 C17 C 0 1 Y N N 0.376 -18.899 -4.643 -3.408 -0.052 -0.416 C30 7BE 17 7BE C01 C18 C 0 1 N N N -0.383 -20.968 -5.812 -4.475 0.949 -2.413 C01 7BE 18 7BE C02 C19 C 0 1 N N N -0.701 -19.488 -5.590 -4.724 0.354 -1.026 C02 7BE 19 7BE C03 C20 C 0 1 N N N -2.066 -19.358 -4.920 -5.620 -0.879 -1.159 C03 7BE 20 7BE C04 C21 C 0 1 N N N -0.762 -18.760 -6.955 -5.423 1.392 -0.150 C04 7BE 21 7BE C05 C22 C 0 1 N N N 0.625 -18.383 -7.488 -4.430 2.521 0.149 C05 7BE 22 7BE C06 C23 C 0 1 N N N 1.379 -17.486 -6.525 -3.355 1.980 1.089 C06 7BE 23 7BE C07 C24 C 0 1 N N N 2.840 -17.397 -6.960 -2.239 3.017 1.230 C07 7BE 24 7BE C08 C25 C 0 1 N N N 0.770 -16.092 -6.604 -3.974 1.717 2.464 C08 7BE 25 7BE C09 C26 C 0 1 Y N N 1.322 -17.982 -5.085 -2.779 0.695 0.555 C09 7BE 26 7BE O12 O1 O 0 1 N N N 3.269 -17.345 -1.978 0.213 -1.288 1.155 O12 7BE 27 7BE O20 O2 O 0 1 N N N 10.378 -17.790 -1.825 6.081 2.701 -1.392 O20 7BE 28 7BE O21 O3 O 0 1 N N N 10.380 -19.887 -2.439 6.399 2.027 0.699 O21 7BE 29 7BE O25 O4 O 0 1 N N N 4.131 -19.248 -1.030 1.534 -1.728 -0.725 O25 7BE 30 7BE H1 H1 H 0 1 N N N 3.012 -16.756 -4.519 -1.063 0.862 1.820 H1 7BE 31 7BE H2 H2 H 0 1 N N N 3.605 -16.210 0.381 1.691 -3.269 2.242 H2 7BE 32 7BE H3 H3 H 0 1 N N N 4.505 -17.598 1.082 2.727 -3.486 0.808 H3 7BE 33 7BE H4 H4 H 0 1 N N N 6.102 -16.077 0.088 2.392 -0.979 2.509 H4 7BE 34 7BE H5 H5 H 0 1 N N N 5.174 -16.041 -1.450 3.876 -1.927 2.248 H5 7BE 35 7BE H6 H6 H 0 1 N N N 8.109 -16.897 -1.168 4.884 0.254 1.588 H6 7BE 36 7BE H7 H7 H 0 1 N N N 8.156 -21.044 -2.280 4.168 1.470 -2.463 H7 7BE 37 7BE H8 H8 H 0 1 N N N 5.724 -21.187 -1.871 2.319 -0.135 -2.607 H8 7BE 38 7BE H9 H9 H 0 1 N N N 1.601 -17.516 0.208 0.627 -4.244 -0.358 H9 7BE 39 7BE H10 H10 H 0 1 N N N 2.399 -18.982 0.872 -0.435 -3.823 1.010 H10 7BE 40 7BE H11 H11 H 0 1 N N N 0.261 -19.253 -0.554 -0.554 -2.759 -1.844 H11 7BE 41 7BE H12 H12 H 0 1 N N N 1.663 -20.331 -0.869 -1.798 -3.690 -0.977 H12 7BE 42 7BE H13 H13 H 0 1 N N N -0.383 -20.037 -2.959 -3.319 -1.816 -1.621 H13 7BE 43 7BE H14 H14 H 0 1 N N N -0.340 -21.484 -4.841 -5.427 1.236 -2.861 H14 7BE 44 7BE H15 H15 H 0 1 N N N -1.168 -21.422 -6.434 -3.837 1.828 -2.322 H15 7BE 45 7BE H16 H16 H 0 1 N N N 0.588 -21.062 -6.320 -3.985 0.208 -3.044 H16 7BE 46 7BE H17 H17 H 0 1 N N N -2.047 -19.869 -3.946 -5.129 -1.619 -1.791 H17 7BE 47 7BE H18 H18 H 0 1 N N N -2.301 -18.294 -4.771 -5.799 -1.306 -0.172 H18 7BE 48 7BE H19 H19 H 0 1 N N N -2.834 -19.817 -5.560 -6.570 -0.591 -1.608 H19 7BE 49 7BE H20 H20 H 0 1 N N N -1.355 -17.841 -6.837 -6.288 1.794 -0.678 H20 7BE 50 7BE H21 H21 H 0 1 N N N -1.251 -19.422 -7.685 -5.745 0.929 0.783 H21 7BE 51 7BE H22 H22 H 0 1 N N N 1.207 -19.303 -7.646 -3.969 2.860 -0.779 H22 7BE 52 7BE H23 H23 H 0 1 N N N 0.506 -17.855 -8.446 -4.951 3.352 0.625 H23 7BE 53 7BE H24 H24 H 0 1 N N N 3.391 -16.747 -6.264 -2.651 3.941 1.638 H24 7BE 54 7BE H25 H25 H 0 1 N N N 3.286 -18.402 -6.954 -1.470 2.635 1.901 H25 7BE 55 7BE H26 H26 H 0 1 N N N 2.895 -16.977 -7.975 -1.802 3.216 0.251 H26 7BE 56 7BE H27 H27 H 0 1 N N N 1.300 -15.420 -5.913 -4.776 0.985 2.367 H27 7BE 57 7BE H28 H28 H 0 1 N N N 0.863 -15.709 -7.631 -3.210 1.331 3.138 H28 7BE 58 7BE H29 H29 H 0 1 N N N -0.293 -16.140 -6.325 -4.376 2.647 2.865 H29 7BE 59 7BE H30 H30 H 0 1 N N N 11.296 -17.898 -2.046 6.819 3.316 -1.283 H30 7BE 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 7BE C05 C04 SING N N 1 7BE C05 C06 SING N N 2 7BE C07 C06 SING N N 3 7BE C04 C02 SING N N 4 7BE C08 C06 SING N N 5 7BE C06 C09 SING N N 6 7BE C01 C02 SING N N 7 7BE C02 C03 SING N N 8 7BE C02 C30 SING N N 9 7BE C09 C30 DOUB Y N 10 7BE C09 C10 SING Y N 11 7BE C30 C29 SING Y N 12 7BE C10 C11 DOUB Y N 13 7BE C29 C28 DOUB Y N 14 7BE C11 C28 SING Y N 15 7BE C11 O12 SING N N 16 7BE O21 C19 DOUB N N 17 7BE C28 C27 SING N N 18 7BE C19 O20 SING N N 19 7BE C19 C18 SING N N 20 7BE O12 C13 SING N N 21 7BE C22 C18 DOUB Y N 22 7BE C22 C23 SING Y N 23 7BE C18 C17 SING Y N 24 7BE C23 C24 DOUB Y N 25 7BE C17 C16 DOUB Y N 26 7BE C24 C16 SING Y N 27 7BE C24 O25 SING N N 28 7BE C16 C15 SING N N 29 7BE O25 C13 SING N N 30 7BE C27 C26 SING N N 31 7BE C13 C26 SING N N 32 7BE C13 C14 SING N N 33 7BE C15 C14 SING N N 34 7BE C10 H1 SING N N 35 7BE C14 H2 SING N N 36 7BE C14 H3 SING N N 37 7BE C15 H4 SING N N 38 7BE C15 H5 SING N N 39 7BE C17 H6 SING N N 40 7BE C22 H7 SING N N 41 7BE C23 H8 SING N N 42 7BE C26 H9 SING N N 43 7BE C26 H10 SING N N 44 7BE C27 H11 SING N N 45 7BE C27 H12 SING N N 46 7BE C29 H13 SING N N 47 7BE C01 H14 SING N N 48 7BE C01 H15 SING N N 49 7BE C01 H16 SING N N 50 7BE C03 H17 SING N N 51 7BE C03 H18 SING N N 52 7BE C03 H19 SING N N 53 7BE C04 H20 SING N N 54 7BE C04 H21 SING N N 55 7BE C05 H22 SING N N 56 7BE C05 H23 SING N N 57 7BE C07 H24 SING N N 58 7BE C07 H25 SING N N 59 7BE C07 H26 SING N N 60 7BE C08 H27 SING N N 61 7BE C08 H28 SING N N 62 7BE C08 H29 SING N N 63 7BE O20 H30 SING N N 64 # 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 7BE InChI InChI 1.03 "InChI=1S/C26H30O4/c1-24(2)11-12-25(3,4)20-15-22-17(14-19(20)24)8-10-26(30-22)9-7-16-13-18(23(27)28)5-6-21(16)29-26/h5-6,13-15H,7-12H2,1-4H3,(H,27,28)/t26-/m0/s1" 7BE InChIKey InChI 1.03 BWUCHLRCLVDMCC-SANMLTNESA-N 7BE SMILES_CANONICAL CACTVS 3.385 "CC1(C)CCC(C)(C)c2cc3O[C@@]4(CCc5cc(ccc5O4)C(O)=O)CCc3cc12" 7BE SMILES CACTVS 3.385 "CC1(C)CCC(C)(C)c2cc3O[C]4(CCc5cc(ccc5O4)C(O)=O)CCc3cc12" 7BE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(CCC(c2c1cc3c(c2)O[C@@]4(CCc5cc(ccc5O4)C(=O)O)CC3)(C)C)C" 7BE SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CCC(c2c1cc3c(c2)OC4(CCc5cc(ccc5O4)C(=O)O)CC3)(C)C)C" # 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 7BE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;(2~{R})-6,6,9,9-tetramethylspiro[3,4,7,8-tetrahydrobenzo[g]chromene-2,2'-3,4-dihydrochromene]-6'-carboxylic acid ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7BE "Create component" 2016-09-28 EBI 7BE "Other modification" 2016-11-17 EBI 7BE "Initial release" 2017-04-26 RCSB #