data_30Z # _chem_comp.id 30Z _chem_comp.name "4-[(2R,3S)-3-[(3,4-DIHYDROXYPHENYL)METHYL]-2-METHYLBUTYL]BENZENE-1,2-DIOL" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-10 _chem_comp.pdbx_modified_date 2014-09-05 _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 302.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 30Z _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 3ZQT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 30Z O25 O25 O 0 1 N N N 20.953 14.415 31.913 -5.923 0.370 1.680 O25 30Z 1 30Z C19 C19 C 0 1 Y N N 20.093 15.468 32.066 -5.032 0.373 0.652 C19 30Z 2 30Z C18 C18 C 0 1 Y N N 18.921 15.538 31.319 -3.672 0.409 0.912 C18 30Z 3 30Z C20 C20 C 0 1 Y N N 20.396 16.556 33.031 -5.485 0.335 -0.663 C20 30Z 4 30Z O23 O23 O 0 1 N N N 21.533 16.534 33.778 -6.820 0.294 -0.923 O23 30Z 5 30Z C21 C21 C 0 1 Y N N 19.505 17.610 33.165 -4.574 0.337 -1.707 C21 30Z 6 30Z C22 C22 C 0 1 Y N N 18.347 17.634 32.396 -3.218 0.379 -1.440 C22 30Z 7 30Z C17 C17 C 0 1 Y N N 18.058 16.616 31.488 -2.768 0.411 -0.134 C17 30Z 8 30Z C15 C15 C 0 1 N N N 16.785 16.697 30.680 -1.289 0.450 0.151 C15 30Z 9 30Z C14 C14 C 0 1 N N S 17.048 16.130 29.293 -0.755 -0.979 0.272 C14 30Z 10 30Z C16 C16 C 0 1 N N N 18.524 15.780 29.143 -1.384 -1.657 1.491 C16 30Z 11 30Z C12 C12 C 0 1 N N S 16.595 17.060 28.170 0.766 -0.943 0.437 C12 30Z 12 30Z C13 C13 C 0 1 N N N 16.898 16.357 26.861 1.299 -2.372 0.558 C13 30Z 13 30Z C11 C11 C 0 1 N N N 15.111 17.412 28.239 1.395 -0.266 -0.782 C11 30Z 14 30Z C3 C3 C 0 1 Y N N 14.818 18.902 28.300 2.879 -0.120 -0.566 C3 30Z 15 30Z C2 C2 C 0 1 Y N N 15.710 19.785 28.909 3.737 -1.125 -0.970 C2 30Z 16 30Z C4 C4 C 0 1 Y N N 13.629 19.387 27.753 3.380 1.021 0.032 C4 30Z 17 30Z C5 C5 C 0 1 Y N N 13.315 20.743 27.796 4.744 1.157 0.232 C5 30Z 18 30Z O9 O9 O 0 1 N N N 12.153 21.211 27.259 5.239 2.279 0.820 O9 30Z 19 30Z C6 C6 C 0 1 Y N N 14.272 21.677 28.440 5.608 0.143 -0.171 C6 30Z 20 30Z C1 C1 C 0 1 Y N N 15.444 21.153 28.976 5.099 -0.996 -0.774 C1 30Z 21 30Z O7 O7 O 0 1 N N N 14.007 23.015 28.510 6.948 0.271 0.023 O7 30Z 22 30Z H25 H25 H 0 1 N N N 21.696 14.525 32.495 -6.201 1.253 1.962 H25 30Z 23 30Z H18 H18 H 0 1 N N N 18.682 14.758 30.611 -3.318 0.435 1.932 H18 30Z 24 30Z H23 H23 H 0 1 N N N 21.561 17.303 34.335 -7.229 1.166 -1.016 H23 30Z 25 30Z H21 H21 H 0 1 N N N 19.710 18.408 33.863 -4.923 0.307 -2.728 H21 30Z 26 30Z H22 H22 H 0 1 N N N 17.657 18.458 32.504 -2.509 0.381 -2.255 H22 30Z 27 30Z H151 H151 H 0 0 N N N 15.995 16.113 31.175 -0.775 0.962 -0.663 H151 30Z 28 30Z H152 H152 H 0 0 N N N 16.466 17.747 30.596 -1.112 0.984 1.085 H152 30Z 29 30Z H14 H14 H 0 1 N N N 16.474 15.196 29.201 -1.010 -1.539 -0.627 H14 30Z 30 30Z H161 H161 H 0 0 N N N 18.704 15.371 28.138 -1.129 -1.096 2.390 H161 30Z 31 30Z H162 H162 H 0 0 N N N 19.132 16.686 29.285 -2.468 -1.682 1.374 H162 30Z 32 30Z H163 H163 H 0 0 N N N 18.802 15.030 29.899 -1.004 -2.675 1.577 H163 30Z 33 30Z H12 H12 H 0 1 N N N 17.182 17.989 28.220 1.020 -0.383 1.336 H12 30Z 34 30Z H131 H131 H 0 0 N N N 16.586 16.995 26.021 2.382 -2.347 0.675 H131 30Z 35 30Z H132 H132 H 0 0 N N N 17.978 16.162 26.791 0.851 -2.855 1.426 H132 30Z 36 30Z H133 H133 H 0 0 N N N 16.350 15.404 26.821 1.044 -2.933 -0.342 H133 30Z 37 30Z H111 H111 H 0 0 N N N 14.619 17.002 27.345 1.215 -0.873 -1.669 H111 30Z 38 30Z H112 H112 H 0 0 N N N 14.688 16.942 29.139 0.949 0.720 -0.920 H112 30Z 39 30Z H2 H2 H 0 1 N N N 16.625 19.402 29.337 3.342 -2.014 -1.440 H2 30Z 40 30Z H4 H4 H 0 1 N N N 12.940 18.698 27.288 2.708 1.808 0.344 H4 30Z 41 30Z H1 H1 H 0 1 N N N 16.156 21.813 29.449 5.767 -1.783 -1.091 H1 30Z 42 30Z H9 H9 H 0 1 N N N 12.105 22.152 27.378 5.304 2.222 1.783 H9 30Z 43 30Z H7 H7 H 0 1 N N N 14.722 23.457 28.952 7.257 -0.073 0.872 H7 30Z 44 # 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 30Z O25 C19 SING N N 1 30Z C19 C18 SING Y N 2 30Z C19 C20 DOUB Y N 3 30Z C18 C17 DOUB Y N 4 30Z C20 O23 SING N N 5 30Z C20 C21 SING Y N 6 30Z C21 C22 DOUB Y N 7 30Z C22 C17 SING Y N 8 30Z C17 C15 SING N N 9 30Z C15 C14 SING N N 10 30Z C14 C16 SING N N 11 30Z C14 C12 SING N N 12 30Z C12 C13 SING N N 13 30Z C12 C11 SING N N 14 30Z C11 C3 SING N N 15 30Z C3 C2 SING Y N 16 30Z C3 C4 DOUB Y N 17 30Z C2 C1 DOUB Y N 18 30Z C4 C5 SING Y N 19 30Z C5 O9 SING N N 20 30Z C5 C6 DOUB Y N 21 30Z C6 C1 SING Y N 22 30Z C6 O7 SING N N 23 30Z O25 H25 SING N N 24 30Z C18 H18 SING N N 25 30Z O23 H23 SING N N 26 30Z C21 H21 SING N N 27 30Z C22 H22 SING N N 28 30Z C15 H151 SING N N 29 30Z C15 H152 SING N N 30 30Z C14 H14 SING N N 31 30Z C16 H161 SING N N 32 30Z C16 H162 SING N N 33 30Z C16 H163 SING N N 34 30Z C12 H12 SING N N 35 30Z C13 H131 SING N N 36 30Z C13 H132 SING N N 37 30Z C13 H133 SING N N 38 30Z C11 H111 SING N N 39 30Z C11 H112 SING N N 40 30Z C2 H2 SING N N 41 30Z C4 H4 SING N N 42 30Z C1 H1 SING N N 43 30Z O9 H9 SING N N 44 30Z O7 H7 SING N N 45 # 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 30Z SMILES ACDLabs 12.01 "Oc1ccc(cc1O)CC(C)C(C)Cc2ccc(O)c(O)c2" 30Z InChI InChI 1.03 "InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12-/m0/s1" 30Z InChIKey InChI 1.03 HCZKYJDFEPMADG-RYUDHWBXSA-N 30Z SMILES_CANONICAL CACTVS 3.385 "C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc2ccc(O)c(O)c2" 30Z SMILES CACTVS 3.385 "C[CH](Cc1ccc(O)c(O)c1)[CH](C)Cc2ccc(O)c(O)c2" 30Z SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](Cc1ccc(c(c1)O)O)[C@@H](C)Cc2ccc(c(c2)O)O" 30Z SMILES "OpenEye OEToolkits" 1.9.2 "CC(Cc1ccc(c(c1)O)O)C(C)Cc2ccc(c(c2)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 30Z "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-[(2S,3S)-2,3-dimethylbutane-1,4-diyl]dibenzene-1,2-diol" 30Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[(2S,3S)-4-[3,4-bis(oxidanyl)phenyl]-2,3-dimethyl-butyl]benzene-1,2-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 30Z "Create component" 2011-06-10 EBI 30Z "Modify descriptor" 2014-09-05 RCSB #