data_484 # _chem_comp.id 484 _chem_comp.name "3-(5'-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H40 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-13 _chem_comp.pdbx_modified_date 2012-09-21 _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 460.648 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 484 _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 4G20 _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 484 C1 C1 C 0 1 Y N N 2.254 39.070 37.905 -5.710 2.292 -0.389 C1 484 1 484 C2 C2 C 0 1 Y N N 1.957 40.374 38.283 -6.876 1.555 -0.288 C2 484 2 484 C3 C3 C 0 1 Y N N 0.519 40.738 38.586 -6.837 0.265 0.206 C3 484 3 484 C4 C4 C 0 1 Y N N -0.543 39.664 38.458 -5.633 -0.288 0.600 C4 484 4 484 C5 C5 C 0 1 Y N N -0.116 38.298 38.000 -4.468 0.449 0.499 C5 484 5 484 C6 C6 C 0 1 Y N N 1.300 38.097 37.769 -4.506 1.737 -0.001 C6 484 6 484 C48 C48 C 0 1 N N N 0.166 42.109 39.000 -8.107 -0.538 0.317 C48 484 7 484 O49 O49 O 0 1 N N N 0.410 42.279 40.418 -7.809 -1.829 0.851 O49 484 8 484 C52 C52 C 0 1 N N N 3.177 41.272 38.339 -8.189 2.159 -0.717 C52 484 9 484 O53 O53 O 0 1 N N N 4.414 40.532 37.969 -7.970 3.490 -1.187 O53 484 10 484 C10 C10 C 0 1 N N N -0.212 36.844 38.666 -3.155 -0.154 0.929 C10 484 11 484 C27 C27 C 0 1 N N N -0.439 35.842 37.380 -2.507 -0.864 -0.261 C27 484 12 484 C14 C14 C 0 1 Y N N -0.402 34.438 37.628 -1.194 -1.467 0.169 C14 484 13 484 C17 C17 C 0 1 Y N N 0.482 33.691 36.712 -0.032 -0.728 0.072 C17 484 14 484 C18 C18 C 0 1 Y N N 0.679 32.237 36.967 1.181 -1.287 0.470 C18 484 15 484 C19 C19 C 0 1 Y N N 0.002 31.554 38.127 1.213 -2.590 0.964 C19 484 16 484 C20 C20 C 0 1 Y N N -0.864 32.341 38.969 0.046 -3.320 1.055 C20 484 17 484 C21 C21 C 0 1 Y N N -1.051 33.748 38.717 -1.156 -2.758 0.664 C21 484 18 484 C8 C8 C 0 1 N N N 0.205 29.985 38.466 2.521 -3.201 1.395 C8 484 19 484 C7 C7 C 0 1 Y N N 1.535 31.588 36.083 2.433 -0.498 0.369 C7 484 20 484 C9 C9 C 0 1 Y N N 1.007 30.967 34.873 2.605 0.644 1.149 C9 484 21 484 C11 C11 C 0 1 Y N N 3.014 31.553 36.377 3.444 -0.898 -0.502 C11 484 22 484 C12 C12 C 0 1 Y N N 3.841 30.882 35.448 4.607 -0.161 -0.593 C12 484 23 484 C13 C13 C 0 1 Y N N 1.876 30.303 33.937 3.774 1.371 1.055 C13 484 24 484 C16 C16 C 0 1 Y N N 3.356 30.231 34.210 4.770 0.975 0.181 C16 484 25 484 C15 C15 C 0 1 N N N 3.773 32.215 37.565 3.268 -2.136 -1.345 C15 484 26 484 C24 C24 C 0 1 N N N 4.423 29.545 33.305 6.044 1.773 0.083 C24 484 27 484 C25 C25 C 0 1 N N N 5.329 30.568 32.464 5.752 3.242 0.395 C25 484 28 484 C26 C26 C 0 1 N N N 3.699 28.519 32.384 7.064 1.231 1.086 C26 484 29 484 O2 O2 O 0 1 N N N 5.280 28.777 34.160 6.574 1.664 -1.240 O2 484 30 484 C28 C28 C 0 1 N N N 4.609 27.764 31.472 7.294 -0.259 0.826 C28 484 31 484 C29 C29 C 0 1 N N N 4.590 31.511 31.488 7.039 4.058 0.259 C29 484 32 484 C22 C22 C 0 1 N N N 3.448 31.770 38.916 2.509 -1.778 -2.624 C22 484 33 484 C23 C23 C 0 1 N N N 4.330 32.649 39.783 2.330 -3.034 -3.479 C23 484 34 484 H1 H1 H 0 1 N N N 3.284 38.812 37.710 -5.741 3.301 -0.775 H1 484 35 484 H2 H2 H 0 1 N N N -1.577 39.874 38.689 -5.602 -1.296 0.987 H2 484 36 484 H3 H3 H 0 1 N N N 1.626 37.112 37.469 -3.595 2.313 -0.080 H3 484 37 484 H4 H4 H 0 1 N N N 0.778 42.828 38.437 -8.806 -0.024 0.977 H4 484 38 484 H5 H5 H 0 1 N N N -0.898 42.290 38.790 -8.555 -0.648 -0.671 H5 484 39 484 H6 H6 H 0 1 N N N 0.180 43.164 40.675 -8.582 -2.402 0.950 H6 484 40 484 H7 H7 H 0 1 N N N 3.286 41.663 39.361 -8.621 1.557 -1.516 H7 484 41 484 H8 H8 H 0 1 N N N 3.038 42.109 37.639 -8.873 2.181 0.132 H8 484 42 484 H9 H9 H 0 1 N N N 5.160 41.119 38.013 -8.774 3.941 -1.480 H9 484 43 484 H10 H10 H 0 1 N N N -1.061 36.787 39.363 -2.493 0.634 1.286 H10 484 44 484 H11 H11 H 0 1 N N N 0.717 36.594 39.199 -3.330 -0.873 1.730 H11 484 45 484 H12 H12 H 0 1 N N N 0.346 36.068 36.643 -3.169 -1.653 -0.619 H12 484 46 484 H13 H13 H 0 1 N N N -1.424 36.075 36.950 -2.331 -0.146 -1.062 H13 484 47 484 H14 H14 H 0 1 N N N 0.970 34.183 35.884 -0.063 0.281 -0.311 H14 484 48 484 H15 H15 H 0 1 N N N -1.377 31.872 39.796 0.070 -4.330 1.437 H15 484 49 484 H16 H16 H 0 1 N N N -1.703 34.309 39.370 -2.069 -3.332 0.741 H16 484 50 484 H17 H17 H 0 1 N N N 1.057 29.865 39.152 2.689 -2.992 2.452 H17 484 51 484 H18 H18 H 0 1 N N N -0.706 29.592 38.941 2.488 -4.280 1.240 H18 484 52 484 H19 H19 H 0 1 N N N 0.402 29.432 37.536 3.334 -2.774 0.807 H19 484 53 484 H20 H20 H 0 1 N N N -0.054 31.006 34.676 1.825 0.959 1.826 H20 484 54 484 H21 H21 H 0 1 N N N 4.900 30.841 35.656 5.390 -0.470 -1.268 H21 484 55 484 H22 H22 H 0 1 N N N 1.468 29.858 33.042 3.907 2.259 1.656 H22 484 56 484 H23 H23 H 0 1 N N N 4.847 32.033 37.410 4.246 -2.541 -1.604 H23 484 57 484 H24 H24 H 0 1 N N N 3.574 33.296 37.519 2.703 -2.880 -0.783 H24 484 58 484 H25 H25 H 0 1 N N N 6.044 29.974 31.876 5.006 3.621 -0.303 H25 484 59 484 H26 H26 H 0 1 N N N 5.877 31.195 33.182 5.373 3.328 1.414 H26 484 60 484 H27 H27 H 0 1 N N N 2.969 29.064 31.768 8.005 1.769 0.975 H27 484 61 484 H28 H28 H 0 1 N N N 3.172 27.795 33.022 6.685 1.368 2.099 H28 484 62 484 H29 H29 H 0 1 N N N 5.748 29.360 34.746 5.980 1.990 -1.930 H29 484 63 484 H30 H30 H 0 1 N N N 4.019 27.065 30.861 7.550 -0.409 -0.223 H30 484 64 484 H31 H31 H 0 1 N N N 5.138 28.470 30.815 8.110 -0.616 1.454 H31 484 65 484 H32 H32 H 0 1 N N N 5.341 27.200 32.069 6.385 -0.813 1.060 H32 484 66 484 H33 H33 H 0 1 N N N 5.320 32.156 30.978 7.745 3.754 1.031 H33 484 67 484 H34 H34 H 0 1 N N N 4.045 30.913 30.743 7.477 3.885 -0.723 H34 484 68 484 H35 H35 H 0 1 N N N 3.878 32.135 32.049 6.810 5.118 0.373 H35 484 69 484 H36 H36 H 0 1 N N N 2.384 31.933 39.141 1.531 -1.373 -2.365 H36 484 70 484 H37 H37 H 0 1 N N N 3.693 30.706 39.052 3.073 -1.034 -3.185 H37 484 71 484 H38 H38 H 0 1 N N N 4.169 32.400 40.842 1.789 -2.780 -4.390 H38 484 72 484 H39 H39 H 0 1 N N N 5.385 32.479 39.523 3.308 -3.440 -3.738 H39 484 73 484 H40 H40 H 0 1 N N N 4.076 33.705 39.612 1.765 -3.779 -2.917 H40 484 74 # 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 484 C28 C26 SING N N 1 484 C29 C25 SING N N 2 484 C26 C24 SING N N 3 484 C25 C24 SING N N 4 484 C24 O2 SING N N 5 484 C24 C16 SING N N 6 484 C13 C16 DOUB Y N 7 484 C13 C9 SING Y N 8 484 C16 C12 SING Y N 9 484 C9 C7 DOUB Y N 10 484 C12 C11 DOUB Y N 11 484 C7 C11 SING Y N 12 484 C7 C18 SING N N 13 484 C11 C15 SING N N 14 484 C17 C18 DOUB Y N 15 484 C17 C14 SING Y N 16 484 C18 C19 SING Y N 17 484 C27 C14 SING N N 18 484 C27 C10 SING N N 19 484 C15 C22 SING N N 20 484 C14 C21 DOUB Y N 21 484 C6 C1 DOUB Y N 22 484 C6 C5 SING Y N 23 484 C1 C2 SING Y N 24 484 O53 C52 SING N N 25 484 C5 C4 DOUB Y N 26 484 C5 C10 SING N N 27 484 C19 C8 SING N N 28 484 C19 C20 DOUB Y N 29 484 C2 C52 SING N N 30 484 C2 C3 DOUB Y N 31 484 C4 C3 SING Y N 32 484 C3 C48 SING N N 33 484 C21 C20 SING Y N 34 484 C22 C23 SING N N 35 484 C48 O49 SING N N 36 484 C1 H1 SING N N 37 484 C4 H2 SING N N 38 484 C6 H3 SING N N 39 484 C48 H4 SING N N 40 484 C48 H5 SING N N 41 484 O49 H6 SING N N 42 484 C52 H7 SING N N 43 484 C52 H8 SING N N 44 484 O53 H9 SING N N 45 484 C10 H10 SING N N 46 484 C10 H11 SING N N 47 484 C27 H12 SING N N 48 484 C27 H13 SING N N 49 484 C17 H14 SING N N 50 484 C20 H15 SING N N 51 484 C21 H16 SING N N 52 484 C8 H17 SING N N 53 484 C8 H18 SING N N 54 484 C8 H19 SING N N 55 484 C9 H20 SING N N 56 484 C12 H21 SING N N 57 484 C13 H22 SING N N 58 484 C15 H23 SING N N 59 484 C15 H24 SING N N 60 484 C25 H25 SING N N 61 484 C25 H26 SING N N 62 484 C26 H27 SING N N 63 484 C26 H28 SING N N 64 484 O2 H29 SING N N 65 484 C28 H30 SING N N 66 484 C28 H31 SING N N 67 484 C28 H32 SING N N 68 484 C29 H33 SING N N 69 484 C29 H34 SING N N 70 484 C29 H35 SING N N 71 484 C22 H36 SING N N 72 484 C22 H37 SING N N 73 484 C23 H38 SING N N 74 484 C23 H39 SING N N 75 484 C23 H40 SING N N 76 # 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 484 SMILES ACDLabs 12.01 "OCc1cc(ccc1CO)CCc3ccc(c(c2ccc(cc2CCC)C(O)(CC)CC)c3)C" 484 InChI InChI 1.03 "InChI=1S/C31H40O3/c1-5-8-25-19-28(31(34,6-2)7-3)15-16-29(25)30-18-24(10-9-22(30)4)12-11-23-13-14-26(20-32)27(17-23)21-33/h9-10,13-19,32-34H,5-8,11-12,20-21H2,1-4H3" 484 InChIKey InChI 1.03 ONKMRBXENJVARV-UHFFFAOYSA-N 484 SMILES_CANONICAL CACTVS 3.370 "CCCc1cc(ccc1c2cc(CCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC" 484 SMILES CACTVS 3.370 "CCCc1cc(ccc1c2cc(CCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC" 484 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCc1cc(ccc1c2cc(ccc2C)CCc3ccc(c(c3)CO)CO)C(CC)(CC)O" 484 SMILES "OpenEye OEToolkits" 1.7.6 "CCCc1cc(ccc1c2cc(ccc2C)CCc3ccc(c(c3)CO)CO)C(CC)(CC)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 484 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(5'-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol" 484 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[4-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-2-methyl-phenyl]-3-propyl-phenyl]pentan-3-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 484 "Create component" 2012-07-13 RCSB 484 "Initial release" 2012-09-21 RCSB #