data_BKY # _chem_comp.id BKY _chem_comp.name "4-({2-[(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]phenoxy}methyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H16 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-14 _chem_comp.pdbx_modified_date 2018-02-09 _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 384.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BKY _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 6AN1 _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 BKY C1 C1 C 0 1 Y N N 9.784 18.634 9.900 5.414 0.988 -0.223 C1 BKY 1 BKY C2 C2 C 0 1 Y N N 11.049 18.131 9.613 5.188 0.193 0.902 C2 BKY 2 BKY C3 C3 C 0 1 Y N N 12.126 18.987 9.488 4.212 -0.781 0.870 C3 BKY 3 BKY C4 C4 C 0 1 Y N N 11.983 20.360 9.639 3.457 -0.971 -0.275 C4 BKY 4 BKY C5 C5 C 0 1 Y N N 10.713 20.852 9.913 3.676 -0.186 -1.393 C5 BKY 5 BKY C6 C6 C 0 1 Y N N 9.626 20.008 10.042 4.648 0.792 -1.374 C6 BKY 6 BKY C7 C7 C 0 1 N N N 13.164 21.269 9.514 2.392 -2.037 -0.303 C7 BKY 7 BKY C8 C8 C 0 1 Y N N 15.545 21.054 9.267 0.082 -2.315 0.171 C8 BKY 8 BKY C9 C9 C 0 1 Y N N 15.656 22.176 8.460 0.220 -3.642 -0.205 C9 BKY 9 BKY C10 C10 C 0 1 Y N N 16.910 22.681 8.162 -0.869 -4.490 -0.169 C10 BKY 10 BKY C11 C11 C 0 1 Y N N 18.043 22.074 8.660 -2.110 -4.025 0.241 C11 BKY 11 BKY C12 C12 C 0 1 Y N N 17.938 20.957 9.469 -2.270 -2.712 0.619 C12 BKY 12 BKY C13 C13 C 0 1 Y N N 16.683 20.432 9.797 -1.173 -1.839 0.594 C13 BKY 13 BKY C C14 C 0 1 N N N 8.627 17.712 10.081 6.453 2.037 -0.193 C BKY 14 BKY O O1 O 0 1 N N N 8.910 16.446 9.944 6.644 2.731 -1.172 O BKY 15 BKY C14 C15 C 0 1 N N N 16.501 19.313 10.724 -1.333 -0.442 0.999 C14 BKY 16 BKY C15 C16 C 0 1 N N N 17.316 18.545 11.474 -2.444 0.267 0.602 C15 BKY 17 BKY C16 C17 C 0 1 N N N 18.750 18.416 11.809 -2.831 1.618 1.049 C16 BKY 18 BKY C17 C18 C 0 1 Y N N 18.850 17.372 12.857 -4.095 1.975 0.360 C17 BKY 19 BKY C18 C19 C 0 1 Y N N 17.588 16.876 13.139 -4.478 0.909 -0.472 C18 BKY 20 BKY C19 C20 C 0 1 N N N 16.584 17.557 12.292 -3.473 -0.176 -0.356 C19 BKY 21 BKY C20 C21 C 0 1 Y N N 17.413 15.913 14.129 -5.642 1.010 -1.227 C20 BKY 22 BKY C21 C22 C 0 1 Y N N 18.520 15.462 14.830 -6.416 2.156 -1.158 C21 BKY 23 BKY C22 C23 C 0 1 Y N N 19.785 15.955 14.545 -6.039 3.204 -0.340 C22 BKY 24 BKY C23 C24 C 0 1 Y N N 19.961 16.910 13.555 -4.884 3.120 0.418 C23 BKY 25 BKY O1 O2 O 0 1 N N N 7.507 18.127 10.349 7.190 2.224 0.919 O1 BKY 26 BKY O2 O3 O 0 1 N N N 14.349 20.464 9.577 1.151 -1.482 0.137 O2 BKY 27 BKY O3 O4 O 0 1 N N N 19.696 19.031 11.320 -2.224 2.313 1.840 O3 BKY 28 BKY O4 O5 O 0 1 N N N 15.380 17.317 12.281 -3.496 -1.240 -0.944 O4 BKY 29 BKY H1 H1 H 0 1 N N N 11.189 17.068 9.487 5.776 0.339 1.796 H1 BKY 30 BKY H2 H2 H 0 1 N N N 13.101 18.579 9.268 4.036 -1.398 1.739 H2 BKY 31 BKY H3 H3 H 0 1 N N N 10.572 21.917 10.028 3.083 -0.340 -2.283 H3 BKY 32 BKY H4 H4 H 0 1 N N N 8.649 20.418 10.254 4.815 1.407 -2.246 H4 BKY 33 BKY H5 H5 H 0 1 N N N 13.163 21.998 10.338 2.281 -2.413 -1.320 H5 BKY 34 BKY H6 H6 H 0 1 N N N 13.125 21.802 8.553 2.679 -2.855 0.358 H6 BKY 35 BKY H7 H7 H 0 1 N N N 14.770 22.653 8.067 1.182 -4.014 -0.526 H7 BKY 36 BKY H8 H8 H 0 1 N N N 17.001 23.556 7.535 -0.755 -5.523 -0.464 H8 BKY 37 BKY H9 H9 H 0 1 N N N 19.017 22.472 8.417 -2.955 -4.698 0.263 H9 BKY 38 BKY H10 H10 H 0 1 N N N 18.832 20.486 9.851 -3.238 -2.355 0.937 H10 BKY 39 BKY H11 H11 H 0 1 N N N 15.463 19.036 10.833 -0.579 0.033 1.609 H11 BKY 40 BKY H12 H12 H 0 1 N N N 16.430 15.523 14.347 -5.942 0.194 -1.868 H12 BKY 41 BKY H13 H13 H 0 1 N N N 18.397 14.720 15.605 -7.319 2.230 -1.746 H13 BKY 42 BKY H14 H14 H 0 1 N N N 20.639 15.592 15.098 -6.649 4.094 -0.293 H14 BKY 43 BKY H15 H15 H 0 1 N N N 20.947 17.290 13.329 -4.595 3.943 1.055 H15 BKY 44 BKY H16 H16 H 0 1 N N N 6.909 17.394 10.435 7.858 2.923 0.891 H16 BKY 45 # 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 BKY C10 C9 DOUB Y N 1 BKY C10 C11 SING Y N 2 BKY C9 C8 SING Y N 3 BKY C11 C12 DOUB Y N 4 BKY C8 O2 SING N N 5 BKY C8 C13 DOUB Y N 6 BKY C12 C13 SING Y N 7 BKY C3 C2 DOUB Y N 8 BKY C3 C4 SING Y N 9 BKY C7 O2 SING N N 10 BKY C7 C4 SING N N 11 BKY C2 C1 SING Y N 12 BKY C4 C5 DOUB Y N 13 BKY C13 C14 SING N N 14 BKY C1 C6 DOUB Y N 15 BKY C1 C SING N N 16 BKY C5 C6 SING Y N 17 BKY O C DOUB N N 18 BKY C O1 SING N N 19 BKY C14 C15 DOUB N N 20 BKY O3 C16 DOUB N N 21 BKY C15 C16 SING N N 22 BKY C15 C19 SING N N 23 BKY C16 C17 SING N N 24 BKY O4 C19 DOUB N N 25 BKY C19 C18 SING N N 26 BKY C17 C18 DOUB Y N 27 BKY C17 C23 SING Y N 28 BKY C18 C20 SING Y N 29 BKY C23 C22 DOUB Y N 30 BKY C20 C21 DOUB Y N 31 BKY C22 C21 SING Y N 32 BKY C2 H1 SING N N 33 BKY C3 H2 SING N N 34 BKY C5 H3 SING N N 35 BKY C6 H4 SING N N 36 BKY C7 H5 SING N N 37 BKY C7 H6 SING N N 38 BKY C9 H7 SING N N 39 BKY C10 H8 SING N N 40 BKY C11 H9 SING N N 41 BKY C12 H10 SING N N 42 BKY C14 H11 SING N N 43 BKY C20 H12 SING N N 44 BKY C21 H13 SING N N 45 BKY C22 H14 SING N N 46 BKY C23 H15 SING N N 47 BKY O1 H16 SING N N 48 # 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 BKY SMILES ACDLabs 12.01 "c1(ccc(cc1)COc2c(cccc2)\C=C4/C(c3c(cccc3)C4=O)=O)C(O)=O" BKY InChI InChI 1.03 "InChI=1S/C24H16O5/c25-22-18-6-2-3-7-19(18)23(26)20(22)13-17-5-1-4-8-21(17)29-14-15-9-11-16(12-10-15)24(27)28/h1-13H,14H2,(H,27,28)" BKY InChIKey InChI 1.03 NRIDPHPNVUPLOD-UHFFFAOYSA-N BKY SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(COc2ccccc2C=C3C(=O)c4ccccc4C3=O)cc1" BKY SMILES CACTVS 3.385 "OC(=O)c1ccc(COc2ccccc2C=C3C(=O)c4ccccc4C3=O)cc1" BKY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C=C2C(=O)c3ccccc3C2=O)OCc4ccc(cc4)C(=O)O" BKY SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C=C2C(=O)c3ccccc3C2=O)OCc4ccc(cc4)C(=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 BKY "SYSTEMATIC NAME" ACDLabs 12.01 "4-({2-[(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]phenoxy}methyl)benzoic acid" BKY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[2-[[1,3-bis(oxidanylidene)inden-2-ylidene]methyl]phenoxy]methyl]benzoic 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 BKY "Create component" 2017-08-14 RCSB BKY "Initial release" 2018-02-14 RCSB #