data_MNK # _chem_comp.id MNK _chem_comp.name "(2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-03 _chem_comp.pdbx_modified_date 2011-12-16 _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 246.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MNK _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 3QLH _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 MNK C1 C1 C 0 1 N N N 9.986 22.266 12.666 1.538 1.188 -0.010 C1 MNK 1 MNK O1 O1 O 0 1 N N N 9.149 22.356 11.599 1.677 2.537 -0.010 O1 MNK 2 MNK C2 C2 C 0 1 N N N 10.941 21.207 12.552 2.736 0.534 -0.004 C2 MNK 3 MNK O2 O2 O 0 1 N N N 10.939 20.452 11.496 3.733 1.244 0.018 O2 MNK 4 MNK C3 C3 C 0 1 N N N 11.941 20.869 13.504 2.969 -0.837 -0.020 C3 MNK 5 MNK O3 O3 O 0 1 N N N 12.731 19.805 13.163 4.256 -1.265 -0.039 O3 MNK 6 MNK C4 C4 C 0 1 N N N 12.151 21.545 14.724 1.983 -1.776 -0.017 C4 MNK 7 MNK C5 C5 C 0 1 N N N 11.493 22.659 15.313 0.653 -1.604 0.003 C5 MNK 8 MNK C6 C6 C 0 1 N N N 10.382 23.482 14.880 -0.188 -0.526 0.010 C6 MNK 9 MNK C7 C7 C 0 1 N N N 9.693 23.272 13.639 0.228 0.790 -0.011 C7 MNK 10 MNK C8 C8 C 0 1 N N N 12.095 23.028 16.652 -0.093 -2.913 0.020 C8 MNK 11 MNK C9 C9 C 0 1 N N N 9.844 24.679 15.743 -1.661 -0.895 0.054 C9 MNK 12 MNK C10 C10 C 0 1 N N S 8.985 25.861 15.282 -2.539 0.260 -0.405 C10 MNK 13 MNK C11 C11 C 0 1 N N N 8.063 25.336 14.187 -2.145 1.500 0.408 C11 MNK 14 MNK C12 C12 C 0 1 N N N 8.528 24.207 13.298 -0.764 1.940 -0.047 C12 MNK 15 MNK C13 C13 C 0 1 N N N 9.747 27.210 14.999 -3.989 -0.072 -0.161 C13 MNK 16 MNK C14 C14 C 0 1 N N N 10.541 27.844 16.076 -4.829 -0.114 -1.166 C14 MNK 17 MNK C15 C15 C 0 1 N N N 9.644 27.871 13.676 -4.472 -0.356 1.237 C15 MNK 18 MNK H4 H4 H 0 1 N N N 12.958 21.143 15.319 2.319 -2.802 -0.032 H4 MNK 19 MNK H8 H8 H 0 1 N N N 11.558 23.892 17.071 0.617 -3.735 0.108 H8 MNK 20 MNK H8A H8A H 0 1 N N N 12.009 22.174 17.340 -0.776 -2.931 0.870 H8A MNK 21 MNK H8B H8B H 0 1 N N N 13.156 23.286 16.518 -0.661 -3.020 -0.904 H8B MNK 22 MNK H9 H9 H 0 1 N N N 9.225 24.190 16.510 -1.833 -1.753 -0.596 H9 MNK 23 MNK H9A H9A H 0 1 N N N 10.758 25.155 16.128 -1.931 -1.162 1.076 H9A MNK 24 MNK H10 H10 H 0 1 N N N 8.369 26.224 16.118 -2.377 0.448 -1.466 H10 MNK 25 MNK H11 H11 H 0 1 N N N 7.157 24.974 14.695 -2.865 2.300 0.234 H11 MNK 26 MNK H11A H11A H 0 0 N N N 7.860 26.188 13.521 -2.119 1.252 1.469 H11A MNK 27 MNK H12 H12 H 0 1 N N N 8.822 24.692 12.355 -0.408 2.738 0.604 H12 MNK 28 MNK H12A H12A H 0 0 N N N 7.654 23.546 13.200 -0.834 2.318 -1.067 H12A MNK 29 MNK H14 H14 H 0 1 N N N 11.042 28.784 15.896 -5.867 -0.352 -0.991 H14 MNK 30 MNK H14A H14A H 0 0 N N N 10.619 27.367 17.042 -4.482 0.090 -2.168 H14A MNK 31 MNK H15 H15 H 0 1 N N N 10.244 28.793 13.679 -3.637 -0.275 1.934 H15 MNK 32 MNK H15A H15A H 0 0 N N N 10.020 27.192 12.897 -5.243 0.364 1.509 H15A MNK 33 MNK H15B H15B H 0 0 N N N 8.592 28.119 13.471 -4.885 -1.364 1.281 H15B MNK 34 MNK H17 H17 H 0 1 N N N 9.366 21.680 10.967 2.596 2.838 -0.010 H17 MNK 35 MNK H18 H18 H 0 1 N N N 12.463 19.469 12.316 4.908 -0.550 -0.040 H18 MNK 36 # 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 MNK C1 C7 DOUB N N 1 MNK O1 C1 SING N N 2 MNK O1 H17 SING N N 3 MNK C2 C1 SING N N 4 MNK C2 C3 SING N N 5 MNK O2 C2 DOUB N N 6 MNK C3 C4 DOUB N N 7 MNK O3 C3 SING N N 8 MNK O3 H18 SING N N 9 MNK C4 C5 SING N N 10 MNK C4 H4 SING N N 11 MNK C5 C8 SING N N 12 MNK C6 C5 DOUB N N 13 MNK C6 C9 SING N N 14 MNK C7 C6 SING N N 15 MNK C8 H8 SING N N 16 MNK C8 H8A SING N N 17 MNK C8 H8B SING N N 18 MNK C9 H9 SING N N 19 MNK C9 H9A SING N N 20 MNK C10 C9 SING N N 21 MNK C10 H10 SING N N 22 MNK C11 C10 SING N N 23 MNK C11 H11 SING N N 24 MNK C11 H11A SING N N 25 MNK C12 C7 SING N N 26 MNK C12 C11 SING N N 27 MNK C12 H12 SING N N 28 MNK C12 H12A SING N N 29 MNK C13 C10 SING N N 30 MNK C13 C14 DOUB N N 31 MNK C14 H14 SING N N 32 MNK C14 H14A SING N N 33 MNK C15 C13 SING N N 34 MNK C15 H15 SING N N 35 MNK C15 H15A SING N N 36 MNK C15 H15B SING N N 37 # 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 MNK SMILES ACDLabs 12.01 "O=C1C(O)=CC(=C2C(=C1O)CCC(C(=C)\C)C2)C" MNK SMILES_CANONICAL CACTVS 3.370 "CC(=C)[C@H]1CCC2=C(O)C(=O)C(=CC(=C2C1)C)O" MNK SMILES CACTVS 3.370 "CC(=C)[CH]1CCC2=C(O)C(=O)C(=CC(=C2C1)C)O" MNK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1=C2C[C@H](CCC2=C(C(=O)C(=C1)O)O)C(=C)C" MNK SMILES "OpenEye OEToolkits" 1.7.0 "CC1=C2CC(CCC2=C(C(=O)C(=C1)O)O)C(=C)C" MNK InChI InChI 1.03 "InChI=1S/C15H18O3/c1-8(2)10-4-5-11-12(7-10)9(3)6-13(16)15(18)14(11)17/h6,10H,1,4-5,7H2,2-3H3,(H2,16,17,18)/t10-/m0/s1" MNK InChIKey InChI 1.03 XZCVMNQLRNHDOD-JTQLQIEISA-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 MNK "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one" MNK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3S)-7,9-dihydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-8-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MNK "Create component" 2011-02-03 RCSB MNK "Modify descriptor" 2011-06-04 RCSB #