data_MLO # _chem_comp.id MLO _chem_comp.name "5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms magnolol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-23 _chem_comp.pdbx_modified_date 2021-03-01 _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 266.334 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MLO _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 3R5N _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 MLO CAA CAA C 0 1 N N N 58.374 24.155 5.828 5.408 2.016 1.307 CAA MLO 1 MLO CAB CAB C 0 1 N N N 60.762 21.572 -1.405 -4.063 3.455 -0.561 CAB MLO 2 MLO OAC OAC O 0 1 N N N 53.163 22.159 1.620 0.549 -2.743 -1.225 OAC MLO 3 MLO OAD OAD O 0 1 N N N 53.619 23.576 -0.216 -0.274 -2.353 1.623 OAD MLO 4 MLO CAE CAE C 0 1 N N N 57.053 23.958 6.213 4.114 1.854 1.189 CAE MLO 5 MLO CAF CAF C 0 1 N N N 59.678 21.845 -0.577 -4.223 2.293 0.024 CAF MLO 6 MLO CAG CAG C 0 1 Y N N 53.365 22.851 3.869 2.579 -1.510 -1.340 CAG MLO 7 MLO CAH CAH C 0 1 Y N N 55.629 23.457 -1.435 -2.527 -1.623 1.411 CAH MLO 8 MLO CAI CAI C 0 1 Y N N 54.060 23.494 4.888 3.288 -0.352 -1.083 CAI MLO 9 MLO CAJ CAJ C 0 1 Y N N 57.016 23.356 -1.500 -3.462 -0.793 0.821 CAJ MLO 10 MLO CAK CAK C 0 1 Y N N 55.809 24.043 3.312 1.350 0.633 -0.074 CAK MLO 11 MLO CAL CAL C 0 1 Y N N 57.100 23.287 0.912 -1.750 0.215 -0.519 CAL MLO 12 MLO CAM CAM C 0 1 N N N 56.055 24.797 5.726 3.460 1.970 -0.164 CAM MLO 13 MLO CAN CAN C 0 1 N N N 59.283 23.163 -0.379 -4.102 1.023 -0.777 CAN MLO 14 MLO CAO CAO C 0 1 Y N N 53.887 22.801 2.575 1.247 -1.605 -0.972 CAO MLO 15 MLO CAP CAP C 0 1 Y N N 54.975 23.476 -0.203 -1.195 -1.541 1.040 CAP MLO 16 MLO CAQ CAQ C 0 1 Y N N 55.286 24.089 4.608 2.675 0.716 -0.452 CAQ MLO 17 MLO CAR CAR C 0 1 Y N N 57.754 23.269 -0.321 -3.074 0.123 -0.140 CAR MLO 18 MLO CAS CAS C 0 1 Y N N 55.119 23.403 2.276 0.623 -0.526 -0.339 CAS MLO 19 MLO CAT CAT C 0 1 Y N N 55.706 23.385 0.994 -0.801 -0.620 0.065 CAT MLO 20 MLO HAA HAA H 0 1 N N N 58.625 24.959 5.152 5.876 1.934 2.276 HAA MLO 21 MLO HAAA HAAA H 0 0 N N N 59.149 23.505 6.205 6.008 2.228 0.434 HAAA MLO 22 MLO HAB HAB H 0 1 N N N 61.290 22.381 -1.888 -4.150 4.365 0.014 HAB MLO 23 MLO HABA HABA H 0 0 N N N 61.076 20.551 -1.565 -3.845 3.502 -1.617 HABA MLO 24 MLO HOAC HOAC H 0 0 N N N 53.626 22.197 0.792 0.587 -3.395 -0.512 HOAC MLO 25 MLO HOAD HOAD H 0 0 N N N 53.293 23.579 0.676 -0.145 -3.194 1.164 HOAD MLO 26 MLO HAE HAE H 0 1 N N N 56.801 23.155 6.889 3.514 1.638 2.061 HAE MLO 27 MLO HAF HAF H 0 1 N N N 59.147 21.039 -0.092 -4.442 2.247 1.081 HAF MLO 28 MLO HAG HAG H 0 1 N N N 52.413 22.386 4.081 3.063 -2.340 -1.834 HAG MLO 29 MLO HAH HAH H 0 1 N N N 55.054 23.521 -2.347 -2.835 -2.333 2.164 HAH MLO 30 MLO HAI HAI H 0 1 N N N 53.652 23.531 5.887 4.325 -0.280 -1.375 HAI MLO 31 MLO HAJ HAJ H 0 1 N N N 57.516 23.345 -2.457 -4.500 -0.859 1.113 HAJ MLO 32 MLO HAK HAK H 0 1 N N N 56.761 24.509 3.107 0.875 1.468 0.419 HAK MLO 33 MLO HAL HAL H 0 1 N N N 57.681 23.224 1.820 -1.452 0.929 -1.273 HAL MLO 34 MLO HAM HAM H 0 1 N N N 55.362 25.052 6.541 2.789 2.829 -0.172 HAM MLO 35 MLO HAMA HAMA H 0 0 N N N 56.511 25.716 5.330 4.227 2.101 -0.928 HAMA MLO 36 MLO HAN HAN H 0 1 N N N 59.704 23.525 0.570 -5.066 0.515 -0.800 HAN MLO 37 MLO HANA HANA H 0 0 N N N 59.654 23.778 -1.212 -3.793 1.263 -1.795 HANA MLO 38 # # 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 MLO CAA CAE DOUB N N 1 MLO CAA HAA SING N N 2 MLO CAA HAAA SING N N 3 MLO CAB CAF DOUB N N 4 MLO CAB HAB SING N N 5 MLO CAB HABA SING N N 6 MLO OAC CAO SING N N 7 MLO OAC HOAC SING N N 8 MLO OAD CAP SING N N 9 MLO OAD HOAD SING N N 10 MLO CAM CAE SING N N 11 MLO CAE HAE SING N N 12 MLO CAF CAN SING N N 13 MLO CAF HAF SING N N 14 MLO CAO CAG DOUB Y N 15 MLO CAG CAI SING Y N 16 MLO CAG HAG SING N N 17 MLO CAJ CAH DOUB Y N 18 MLO CAH CAP SING Y N 19 MLO CAH HAH SING N N 20 MLO CAQ CAI DOUB Y N 21 MLO CAI HAI SING N N 22 MLO CAJ CAR SING Y N 23 MLO CAJ HAJ SING N N 24 MLO CAS CAK DOUB Y N 25 MLO CAK CAQ SING Y N 26 MLO CAK HAK SING N N 27 MLO CAR CAL DOUB Y N 28 MLO CAL CAT SING Y N 29 MLO CAL HAL SING N N 30 MLO CAQ CAM SING N N 31 MLO CAM HAM SING N N 32 MLO CAM HAMA SING N N 33 MLO CAN CAR SING N N 34 MLO CAN HAN SING N N 35 MLO CAN HANA SING N N 36 MLO CAS CAO SING Y N 37 MLO CAP CAT DOUB Y N 38 MLO CAT CAS SING Y N 39 # # 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 MLO SMILES ACDLabs 12.01 "Oc2ccc(cc2c1c(O)ccc(c1)C/C=C)C/C=C" MLO SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(CC=C)cc1c2cc(CC=C)ccc2O" MLO SMILES CACTVS 3.370 "Oc1ccc(CC=C)cc1c2cc(CC=C)ccc2O" MLO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C=CCc1ccc(c(c1)c2cc(ccc2O)CC=C)O" MLO SMILES "OpenEye OEToolkits" 1.7.0 "C=CCc1ccc(c(c1)c2cc(ccc2O)CC=C)O" MLO InChI InChI 1.03 "InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2" MLO InChIKey InChI 1.03 VVOAZFWZEDHOOU-UHFFFAOYSA-N # # 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 MLO "SYSTEMATIC NAME" ACDLabs 12.01 "5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol" MLO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-(2-hydroxy-5-prop-2-enyl-phenyl)-4-prop-2-enyl-phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MLO "Create component" 2011-03-23 RCSB MLO "Modify aromatic_flag" 2011-06-04 RCSB MLO "Modify descriptor" 2011-06-04 RCSB MLO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MLO _pdbx_chem_comp_synonyms.name magnolol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##