data_HUL # _chem_comp.id HUL _chem_comp.name "5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Hispidulin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 300.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HUL _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 4XH6 _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 HUL C1 C1 C 0 1 Y N N 20.885 -38.875 -0.096 -3.606 -0.340 -0.167 C1 HUL 1 HUL C2 C2 C 0 1 Y N N 20.105 -37.865 -0.632 -2.798 0.784 -0.148 C2 HUL 2 HUL C3 C3 C 0 1 Y N N 19.161 -37.207 0.143 -1.406 0.632 -0.110 C3 HUL 3 HUL C4 C4 C 0 1 Y N N 19.009 -37.579 1.479 -0.835 -0.652 -0.091 C4 HUL 4 HUL C5 C5 C 0 1 Y N N 19.794 -38.598 2.023 -1.659 -1.766 -0.110 C5 HUL 5 HUL C6 C6 C 0 1 Y N N 20.736 -39.247 1.230 -3.035 -1.612 -0.148 C6 HUL 6 HUL C7 C7 C 0 1 N N N 21.139 -40.182 -1.945 -5.635 -0.133 1.060 C7 HUL 7 HUL C8 C8 C 0 1 N N N 18.379 -36.193 -0.396 -0.510 1.801 -0.090 C8 HUL 8 HUL C9 C9 C 0 1 N N N 17.444 -35.556 0.410 0.882 1.554 -0.052 C9 HUL 9 HUL C10 C10 C 0 1 N N N 17.318 -35.953 1.736 1.335 0.271 -0.036 C10 HUL 10 HUL C11 C11 C 0 1 Y N N 16.404 -35.360 2.599 2.790 0.033 0.004 C11 HUL 11 HUL C12 C12 C 0 1 Y N N 16.061 -34.022 2.428 3.677 1.114 0.030 C12 HUL 12 HUL C13 C13 C 0 1 Y N N 15.148 -33.421 3.287 5.035 0.887 0.068 C13 HUL 13 HUL C14 C14 C 0 1 Y N N 14.600 -34.190 4.303 5.524 -0.413 0.079 C14 HUL 14 HUL C15 C15 C 0 1 Y N N 14.925 -35.525 4.496 4.647 -1.491 0.052 C15 HUL 15 HUL O21 O1 O 0 1 N N N 21.804 -39.506 -0.875 -4.961 -0.204 -0.198 O21 HUL 16 HUL O19 O2 O 0 1 N N N 20.267 -37.514 -1.935 -3.350 2.025 -0.167 O19 HUL 17 HUL O20 O3 O 0 1 N N N 21.535 -40.247 1.690 -3.835 -2.709 -0.166 O20 HUL 18 HUL O17 O4 O 0 1 N N N 18.088 -36.947 2.258 0.509 -0.787 -0.055 O17 HUL 19 HUL O18 O5 O 0 1 N N N 18.512 -35.863 -1.573 -0.952 2.939 -0.106 O18 HUL 20 HUL O22 O6 O 0 1 N N N 13.706 -33.610 5.148 6.864 -0.632 0.116 O22 HUL 21 HUL C16 C16 C 0 1 Y N N 15.840 -36.110 3.628 3.287 -1.273 0.021 C16 HUL 22 HUL H1 H1 H 0 1 N N N 19.670 -38.882 3.058 -1.227 -2.756 -0.096 H1 HUL 23 HUL H2 H2 H 0 1 N N N 21.882 -40.692 -2.575 -5.445 -1.045 1.626 H2 HUL 24 HUL H3 H3 H 0 1 N N N 20.439 -40.923 -1.532 -5.266 0.726 1.621 H3 HUL 25 HUL H4 H4 H 0 1 N N N 20.584 -39.451 -2.552 -6.706 -0.025 0.892 H4 HUL 26 HUL H5 H5 H 0 1 N N N 16.825 -34.765 0.013 1.580 2.377 -0.036 H5 HUL 27 HUL H6 H6 H 0 1 N N N 16.505 -33.450 1.627 3.297 2.125 0.021 H6 HUL 28 HUL H7 H7 H 0 1 N N N 14.873 -32.384 3.167 5.720 1.722 0.088 H7 HUL 29 HUL H8 H8 H 0 1 N N N 14.479 -36.094 5.298 5.031 -2.500 0.060 H8 HUL 30 HUL H9 H9 H 0 1 N N N 19.665 -36.812 -2.152 -3.534 2.387 0.711 H9 HUL 31 HUL H10 H10 H 0 1 N N N 21.342 -40.411 2.606 -4.043 -3.030 -1.055 H10 HUL 32 HUL H11 H11 H 0 1 N N N 13.415 -34.248 5.789 7.227 -0.697 1.009 H11 HUL 33 HUL H12 H12 H 0 1 N N N 16.114 -37.147 3.752 2.606 -2.111 0.005 H12 HUL 34 # # 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 HUL C7 O21 SING N N 1 HUL O19 C2 SING N N 2 HUL O18 C8 DOUB N N 3 HUL O21 C1 SING N N 4 HUL C2 C1 DOUB Y N 5 HUL C2 C3 SING Y N 6 HUL C8 C3 SING N N 7 HUL C8 C9 SING N N 8 HUL C1 C6 SING Y N 9 HUL C3 C4 DOUB Y N 10 HUL C9 C10 DOUB N N 11 HUL C6 O20 SING N N 12 HUL C6 C5 DOUB Y N 13 HUL C4 C5 SING Y N 14 HUL C4 O17 SING N N 15 HUL C10 O17 SING N N 16 HUL C10 C11 SING N N 17 HUL C12 C11 DOUB Y N 18 HUL C12 C13 SING Y N 19 HUL C11 C16 SING Y N 20 HUL C13 C14 DOUB Y N 21 HUL C16 C15 DOUB Y N 22 HUL C14 C15 SING Y N 23 HUL C14 O22 SING N N 24 HUL C5 H1 SING N N 25 HUL C7 H2 SING N N 26 HUL C7 H3 SING N N 27 HUL C7 H4 SING N N 28 HUL C9 H5 SING N N 29 HUL C12 H6 SING N N 30 HUL C13 H7 SING N N 31 HUL C15 H8 SING N N 32 HUL O19 H9 SING N N 33 HUL O20 H10 SING N N 34 HUL O22 H11 SING N N 35 HUL C16 H12 SING N N 36 # # 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 HUL SMILES ACDLabs 12.01 "O=C1c3c(O)c(OC)c(O)cc3OC(=C1)c2ccc(O)cc2" HUL InChI InChI 1.03 "InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3" HUL InChIKey InChI 1.03 IHFBPDAQLQOCBX-UHFFFAOYSA-N HUL SMILES_CANONICAL CACTVS 3.385 "COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)cc3" HUL SMILES CACTVS 3.385 "COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)cc3" HUL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1c(cc2c(c1O)C(=O)C=C(O2)c3ccc(cc3)O)O" HUL SMILES "OpenEye OEToolkits" 1.9.2 "COc1c(cc2c(c1O)C(=O)C=C(O2)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 HUL "SYSTEMATIC NAME" ACDLabs 12.01 "5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one" HUL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(4-hydroxyphenyl)-6-methoxy-5,7-bis(oxidanyl)chromen-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HUL "Create component" 2015-01-08 PDBJ HUL "Initial release" 2015-08-26 RCSB HUL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HUL _pdbx_chem_comp_synonyms.name Hispidulin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##