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        ?
##
