data_2QO # _chem_comp.id 2QO _chem_comp.name "(2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(E)-3-(3'-allyl-6-hydroxy-[1,1'-biphenyl]-3-yl)acrylic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-09 _chem_comp.pdbx_modified_date 2021-03-13 _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 280.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2QO _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 4OC7 _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 2QO C01 C01 C 0 1 N N N 69.814 -17.198 102.588 5.270 0.232 3.006 C01 2QO 1 2QO C02 C02 C 0 1 N N N 68.533 -17.364 102.967 5.218 0.802 1.827 C02 2QO 2 2QO C03 C03 C 0 1 N N N 68.012 -18.752 103.258 5.120 -0.046 0.585 C03 2QO 3 2QO C04 C04 C 0 1 Y N N 67.736 -18.931 104.733 3.919 0.381 -0.220 C04 2QO 4 2QO C05 C05 C 0 1 Y N N 66.472 -19.295 105.166 4.047 1.367 -1.182 C05 2QO 5 2QO C06 C06 C 0 1 Y N N 66.232 -19.454 106.521 2.949 1.763 -1.924 C06 2QO 6 2QO C07 C07 C 0 1 Y N N 67.253 -19.254 107.440 1.719 1.176 -1.709 C07 2QO 7 2QO C08 C08 C 0 1 Y N N 68.518 -18.876 107.011 1.584 0.182 -0.741 C08 2QO 8 2QO C09 C09 C 0 1 Y N N 69.564 -18.680 107.915 0.264 -0.453 -0.505 C09 2QO 9 2QO C10 C10 C 0 1 Y N N 70.766 -19.333 107.672 -0.863 0.336 -0.317 C10 2QO 10 2QO C11 C11 C 0 1 Y N N 71.851 -19.186 108.524 -2.103 -0.269 -0.095 C11 2QO 11 2QO C12 C12 C 0 1 N N N 73.154 -19.914 108.226 -3.301 0.559 0.104 C12 2QO 12 2QO C13 C13 C 0 1 N N N 74.312 -19.594 108.847 -4.499 -0.027 0.318 C13 2QO 13 2QO C14 C14 C 0 1 N N N 75.648 -19.794 108.154 -5.655 0.773 0.510 C14 2QO 14 2QO O15 O15 O 0 1 N N N 75.852 -20.815 107.451 -5.567 1.985 0.481 O15 2QO 15 2QO O16 O16 O 0 1 N N N 76.568 -18.943 108.278 -6.852 0.188 0.723 O16 2QO 16 2QO C17 C17 C 0 1 Y N N 71.727 -18.375 109.641 -2.203 -1.666 -0.064 C17 2QO 17 2QO C18 C18 C 0 1 Y N N 70.530 -17.720 109.894 -1.082 -2.444 -0.250 C18 2QO 18 2QO C19 C19 C 0 1 Y N N 69.448 -17.864 109.039 0.152 -1.849 -0.477 C19 2QO 19 2QO O20 O20 O 0 1 N N N 68.254 -17.179 109.338 1.251 -2.621 -0.665 O20 2QO 20 2QO C21 C21 C 0 1 Y N N 68.755 -18.722 105.652 2.695 -0.218 -0.000 C21 2QO 21 2QO H1 H1 H 0 1 N N N 70.464 -18.055 102.493 5.341 0.839 3.896 H1 2QO 22 2QO H2 H2 H 0 1 N N N 70.191 -16.208 102.379 5.238 -0.844 3.087 H2 2QO 23 2QO H3 H3 H 0 1 N N N 67.881 -16.509 103.063 5.246 1.878 1.746 H3 2QO 24 2QO H4 H4 H 0 1 N N N 67.080 -18.911 102.696 6.022 0.081 -0.014 H4 2QO 25 2QO H5 H5 H 0 1 N N N 68.762 -19.491 102.941 5.015 -1.093 0.867 H5 2QO 26 2QO H6 H6 H 0 1 N N N 65.678 -19.454 104.451 5.008 1.829 -1.353 H6 2QO 27 2QO H7 H7 H 0 1 N N N 65.247 -19.735 106.864 3.055 2.533 -2.674 H7 2QO 28 2QO H8 H8 H 0 1 N N N 67.062 -19.393 108.494 0.863 1.487 -2.288 H8 2QO 29 2QO H9 H9 H 0 1 N N N 70.858 -19.967 106.803 -0.781 1.412 -0.342 H9 2QO 30 2QO H10 H10 H 0 1 N N N 73.154 -20.710 107.496 -3.223 1.636 0.079 H10 2QO 31 2QO H12 H12 H 0 1 N N N 74.286 -19.191 109.849 -4.577 -1.104 0.343 H12 2QO 32 2QO H14 H14 H 0 1 N N N 77.329 -19.225 107.785 -7.580 0.813 0.843 H14 2QO 33 2QO H15 H15 H 0 1 N N N 72.562 -18.253 110.315 -3.162 -2.134 0.107 H15 2QO 34 2QO H16 H16 H 0 1 N N N 70.440 -17.091 110.767 -1.164 -3.520 -0.225 H16 2QO 35 2QO H17 H17 H 0 1 N N N 68.368 -16.678 110.137 1.723 -2.839 0.151 H17 2QO 36 2QO H18 H18 H 0 1 N N N 69.738 -18.438 105.308 2.597 -0.990 0.748 H18 2QO 37 # # 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 2QO C01 C02 DOUB N N 1 2QO C02 C03 SING N N 2 2QO C03 C04 SING N N 3 2QO C04 C05 DOUB Y N 4 2QO C04 C21 SING Y N 5 2QO C05 C06 SING Y N 6 2QO C21 C08 DOUB Y N 7 2QO C06 C07 DOUB Y N 8 2QO C08 C07 SING Y N 9 2QO C08 C09 SING N N 10 2QO O15 C14 DOUB N N 11 2QO C10 C09 DOUB Y N 12 2QO C10 C11 SING Y N 13 2QO C09 C19 SING Y N 14 2QO C14 O16 SING N N 15 2QO C14 C13 SING N N 16 2QO C12 C11 SING N N 17 2QO C12 C13 DOUB N E 18 2QO C11 C17 DOUB Y N 19 2QO C19 O20 SING N N 20 2QO C19 C18 DOUB Y N 21 2QO C17 C18 SING Y N 22 2QO C01 H1 SING N N 23 2QO C01 H2 SING N N 24 2QO C02 H3 SING N N 25 2QO C03 H4 SING N N 26 2QO C03 H5 SING N N 27 2QO C05 H6 SING N N 28 2QO C06 H7 SING N N 29 2QO C07 H8 SING N N 30 2QO C10 H9 SING N N 31 2QO C12 H10 SING N N 32 2QO C13 H12 SING N N 33 2QO O16 H14 SING N N 34 2QO C17 H15 SING N N 35 2QO C18 H16 SING N N 36 2QO O20 H17 SING N N 37 2QO C21 H18 SING N N 38 # # 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 2QO SMILES ACDLabs 12.01 "O=C(O)\C=C\c2ccc(O)c(c1cc(ccc1)C\C=C)c2" 2QO InChI InChI 1.03 "InChI=1S/C18H16O3/c1-2-4-13-5-3-6-15(11-13)16-12-14(7-9-17(16)19)8-10-18(20)21/h2-3,5-12,19H,1,4H2,(H,20,21)/b10-8+" 2QO InChIKey InChI 1.03 RHYATHLMUIVCPK-CSKARUKUSA-N 2QO SMILES_CANONICAL CACTVS 3.385 "OC(=O)/C=C/c1ccc(O)c(c1)c2cccc(CC=C)c2" 2QO SMILES CACTVS 3.385 "OC(=O)C=Cc1ccc(O)c(c1)c2cccc(CC=C)c2" 2QO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C=CCc1cccc(c1)c2cc(ccc2O)/C=C/C(=O)O" 2QO SMILES "OpenEye OEToolkits" 1.7.6 "C=CCc1cccc(c1)c2cc(ccc2O)C=CC(=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 2QO "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid" 2QO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(E)-3-[4-oxidanyl-3-(3-prop-2-enylphenyl)phenyl]prop-2-enoic 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 2QO "Create component" 2014-01-09 RCSB 2QO "Initial release" 2014-10-08 RCSB 2QO "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2QO _pdbx_chem_comp_synonyms.name "(E)-3-(3'-allyl-6-hydroxy-[1,1'-biphenyl]-3-yl)acrylic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##