data_WY5 # _chem_comp.id WY5 _chem_comp.name "7-oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-27 _chem_comp.pdbx_modified_date 2017-10-27 _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 406.471 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WY5 _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 5GYM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 WY5 OAC O1 O 0 1 N N N -19.428 8.151 25.623 -6.155 -0.339 1.306 OAC WY5 1 WY5 CAD C1 C 0 1 N N N -18.415 7.490 25.290 -5.197 -0.396 0.558 CAD WY5 2 WY5 CAC C2 C 0 1 N N N -18.453 6.010 25.137 -4.866 0.725 -0.340 CAC WY5 3 WY5 CAJ C3 C 0 1 N N N -19.749 5.315 25.413 -5.899 1.660 -0.810 CAJ WY5 4 WY5 OAD O2 O 0 1 N N N -20.543 5.129 24.469 -5.598 2.576 -1.551 OAD WY5 5 WY5 OAE O3 O 0 1 N N N -19.998 4.966 26.595 -7.179 1.502 -0.420 OAE WY5 6 WY5 OAA O4 O 0 1 N N N -17.247 8.137 25.059 -4.398 -1.486 0.528 OAA WY5 7 WY5 CAI C4 C 0 1 Y N N -16.151 7.429 24.697 -3.069 -1.257 0.401 CAI WY5 8 WY5 CAH C5 C 0 1 Y N N -15.030 8.172 24.498 -2.157 -2.165 0.914 CAH WY5 9 WY5 CAG C6 C 0 1 Y N N -13.874 7.546 24.125 -0.798 -1.949 0.759 CAG WY5 10 WY5 OAB O5 O 0 1 N N N -12.837 8.397 23.946 0.088 -2.837 1.273 OAB WY5 11 WY5 CAF C7 C 0 1 Y N N -13.797 6.152 23.964 -0.333 -0.816 0.071 CAF WY5 12 WY5 CAE C8 C 0 1 Y N N -14.958 5.398 24.176 -1.233 0.106 -0.435 CAE WY5 13 WY5 CAA C9 C 0 1 Y N N -16.136 6.042 24.542 -2.609 -0.095 -0.254 CAA WY5 14 WY5 CAB C10 C 0 1 N N N -17.300 5.318 24.763 -3.536 0.861 -0.724 CAB WY5 15 WY5 CAV C11 C 0 1 Y N N -12.497 5.529 23.528 1.124 -0.607 -0.112 CAV WY5 16 WY5 CAU C12 C 0 1 Y N N -11.260 6.017 24.008 1.757 0.476 0.488 CAU WY5 17 WY5 CAT C13 C 0 1 Y N N -9.988 5.537 23.645 3.120 0.675 0.320 CAT WY5 18 WY5 CAO C14 C 0 1 N N N -8.690 6.132 24.248 3.739 1.873 0.993 CAO WY5 19 WY5 CAP C15 C 0 1 N N N -8.648 7.660 24.276 3.405 3.131 0.189 CAP WY5 20 WY5 CAQ C16 C 0 1 N N N -8.475 5.692 25.701 3.168 2.010 2.405 CAQ WY5 21 WY5 CAN C17 C 0 1 N N N -7.475 5.748 23.406 5.256 1.717 1.077 CAN WY5 22 WY5 CAM C18 C 0 1 N N N -7.470 4.278 23.021 5.784 1.366 -0.320 CAM WY5 23 WY5 CAL C19 C 0 1 N N N -8.707 3.849 22.222 5.335 -0.053 -0.661 CAL WY5 24 WY5 CAS C20 C 0 1 N N N -8.822 2.331 22.352 6.081 -1.047 0.232 CAS WY5 25 WY5 CAR C21 C 0 1 N N N -8.512 4.212 20.742 5.664 -0.347 -2.126 CAR WY5 26 WY5 CAK C22 C 0 1 Y N N -9.995 4.485 22.720 3.852 -0.207 -0.444 CAK WY5 27 WY5 CAY C23 C 0 1 Y N N -11.228 3.999 22.216 3.221 -1.289 -1.047 CAY WY5 28 WY5 CAW C24 C 0 1 Y N N -12.474 4.504 22.595 1.870 -1.497 -0.882 CAW WY5 29 WY5 CAX C25 C 0 1 N N N -13.725 3.902 21.984 1.199 -2.674 -1.542 CAX WY5 30 WY5 H1 H1 H 0 1 N N N -20.855 4.558 26.631 -7.823 2.142 -0.755 H1 WY5 31 WY5 H2 H2 H 0 1 N N N -15.053 9.243 24.633 -2.506 -3.043 1.436 H2 WY5 32 WY5 H3 H3 H 0 1 N N N -13.125 9.287 24.110 0.331 -3.548 0.665 H3 WY5 33 WY5 H4 H4 H 0 1 N N N -14.939 4.325 24.056 -0.877 0.976 -0.967 H4 WY5 34 WY5 H5 H5 H 0 1 N N N -17.313 4.244 24.648 -3.222 1.673 -1.363 H5 WY5 35 WY5 H6 H6 H 0 1 N N N -11.294 6.831 24.717 1.184 1.168 1.088 H6 WY5 36 WY5 H7 H7 H 0 1 N N N -9.495 8.040 24.867 2.323 3.257 0.144 H7 WY5 37 WY5 H8 H8 H 0 1 N N N -7.704 7.992 24.732 3.851 4.000 0.673 H8 WY5 38 WY5 H9 H9 H 0 1 N N N -8.715 8.047 23.249 3.802 3.034 -0.821 H9 WY5 39 WY5 H10 H10 H 0 1 N N N -9.353 5.971 26.303 3.396 1.111 2.978 H10 WY5 40 WY5 H11 H11 H 0 1 N N N -8.337 4.601 25.737 3.614 2.875 2.895 H11 WY5 41 WY5 H12 H12 H 0 1 N N N -7.580 6.188 26.106 2.087 2.141 2.349 H12 WY5 42 WY5 H13 H13 H 0 1 N N N -6.564 5.964 23.984 5.703 2.653 1.413 H13 WY5 43 WY5 H14 H14 H 0 1 N N N -7.478 6.353 22.487 5.505 0.919 1.775 H14 WY5 44 WY5 H15 H15 H 0 1 N N N -7.425 3.677 23.941 5.379 2.065 -1.052 H15 WY5 45 WY5 H16 H16 H 0 1 N N N -6.576 4.081 22.411 6.872 1.419 -0.325 H16 WY5 46 WY5 H17 H17 H 0 1 N N N -8.962 2.063 23.410 5.778 -2.062 -0.022 H17 WY5 47 WY5 H18 H18 H 0 1 N N N -9.684 1.977 21.767 7.155 -0.939 0.078 H18 WY5 48 WY5 H19 H19 H 0 1 N N N -7.903 1.860 21.973 5.842 -0.847 1.277 H19 WY5 49 WY5 H20 H20 H 0 1 N N N -8.428 5.304 20.640 5.354 -1.363 -2.371 H20 WY5 50 WY5 H21 H21 H 0 1 N N N -7.594 3.737 20.366 5.134 0.359 -2.766 H21 WY5 51 WY5 H22 H22 H 0 1 N N N -9.374 3.854 20.160 6.737 -0.246 -2.285 H22 WY5 52 WY5 H23 H23 H 0 1 N N N -11.202 3.192 21.498 3.799 -1.980 -1.644 H23 WY5 53 WY5 H24 H24 H 0 1 N N N -14.070 3.062 22.605 1.226 -3.532 -0.870 H24 WY5 54 WY5 H25 H25 H 0 1 N N N -14.513 4.668 21.933 0.162 -2.423 -1.767 H25 WY5 55 WY5 H26 H26 H 0 1 N N N -13.500 3.539 20.970 1.722 -2.920 -2.466 H26 WY5 56 # 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 WY5 CAR CAL SING N N 1 WY5 CAX CAW SING N N 2 WY5 CAY CAW DOUB Y N 3 WY5 CAY CAK SING Y N 4 WY5 CAL CAS SING N N 5 WY5 CAL CAK SING N N 6 WY5 CAL CAM SING N N 7 WY5 CAW CAV SING Y N 8 WY5 CAK CAT DOUB Y N 9 WY5 CAM CAN SING N N 10 WY5 CAN CAO SING N N 11 WY5 CAV CAF SING N N 12 WY5 CAV CAU DOUB Y N 13 WY5 CAT CAU SING Y N 14 WY5 CAT CAO SING N N 15 WY5 OAB CAG SING N N 16 WY5 CAF CAG DOUB Y N 17 WY5 CAF CAE SING Y N 18 WY5 CAG CAH SING Y N 19 WY5 CAE CAA DOUB Y N 20 WY5 CAO CAP SING N N 21 WY5 CAO CAQ SING N N 22 WY5 OAD CAJ DOUB N N 23 WY5 CAH CAI DOUB Y N 24 WY5 CAA CAI SING Y N 25 WY5 CAA CAB SING N N 26 WY5 CAI OAA SING N N 27 WY5 CAB CAC DOUB N N 28 WY5 OAA CAD SING N N 29 WY5 CAC CAD SING N N 30 WY5 CAC CAJ SING N N 31 WY5 CAD OAC DOUB N N 32 WY5 CAJ OAE SING N N 33 WY5 OAE H1 SING N N 34 WY5 CAH H2 SING N N 35 WY5 OAB H3 SING N N 36 WY5 CAE H4 SING N N 37 WY5 CAB H5 SING N N 38 WY5 CAU H6 SING N N 39 WY5 CAP H7 SING N N 40 WY5 CAP H8 SING N N 41 WY5 CAP H9 SING N N 42 WY5 CAQ H10 SING N N 43 WY5 CAQ H11 SING N N 44 WY5 CAQ H12 SING N N 45 WY5 CAN H13 SING N N 46 WY5 CAN H14 SING N N 47 WY5 CAM H15 SING N N 48 WY5 CAM H16 SING N N 49 WY5 CAS H17 SING N N 50 WY5 CAS H18 SING N N 51 WY5 CAS H19 SING N N 52 WY5 CAR H20 SING N N 53 WY5 CAR H21 SING N N 54 WY5 CAR H22 SING N N 55 WY5 CAY H23 SING N N 56 WY5 CAX H24 SING N N 57 WY5 CAX H25 SING N N 58 WY5 CAX H26 SING N N 59 # 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 WY5 InChI InChI 1.03 "InChI=1S/C25H26O5/c1-13-8-18-19(25(4,5)7-6-24(18,2)3)11-15(13)16-9-14-10-17(22(27)28)23(29)30-21(14)12-20(16)26/h8-12,26H,6-7H2,1-5H3,(H,27,28)" WY5 InChIKey InChI 1.03 UYPOSIGCFZMVDD-UHFFFAOYSA-N WY5 SMILES_CANONICAL CACTVS 3.385 "Cc1cc2c(cc1c3cc4C=C(C(O)=O)C(=O)Oc4cc3O)C(C)(C)CCC2(C)C" WY5 SMILES CACTVS 3.385 "Cc1cc2c(cc1c3cc4C=C(C(O)=O)C(=O)Oc4cc3O)C(C)(C)CCC2(C)C" WY5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1c3cc4c(cc3O)OC(=O)C(=C4)C(=O)O)C(CCC2(C)C)(C)C" WY5 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1c3cc4c(cc3O)OC(=O)C(=C4)C(=O)O)C(CCC2(C)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 WY5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-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 WY5 "Create component" 2016-09-27 PDBJ WY5 "Initial release" 2017-11-01 RCSB #