data_MJA # _chem_comp.id MJA _chem_comp.name "(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H30 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Monacolin J acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 338.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MJA _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 3HLD _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 MJA O16 O16 O 0 1 N N N -13.324 28.177 -31.332 6.679 1.415 0.186 O16 MJA 1 MJA C15 C15 C 0 1 N N N -12.567 27.540 -32.099 6.767 0.442 -0.526 C15 MJA 2 MJA O15 O15 O 0 1 N N N -12.432 27.846 -33.489 7.954 0.098 -1.048 O15 MJA 3 MJA C14 C14 C 0 1 N N N -11.754 26.404 -31.521 5.544 -0.388 -0.822 C14 MJA 4 MJA C13 C13 C 0 1 N N R -12.297 25.051 -31.986 4.334 0.213 -0.104 C13 MJA 5 MJA O13 O13 O 0 1 N N N -13.729 25.021 -31.906 4.523 0.118 1.309 O13 MJA 6 MJA C12 C12 C 0 1 N N N -11.724 23.940 -31.107 3.072 -0.554 -0.503 C12 MJA 7 MJA C11 C11 C 0 1 N N R -11.453 22.644 -31.871 1.847 0.122 0.116 C11 MJA 8 MJA O11 O11 O 0 1 N N N -12.225 21.593 -31.276 1.916 0.023 1.539 O11 MJA 9 MJA C10 C10 C 0 1 N N N -9.976 22.253 -31.814 0.576 -0.569 -0.383 C10 MJA 10 MJA C9 C9 C 0 1 N N N -9.071 23.083 -32.740 -0.651 0.184 0.135 C9 MJA 11 MJA C1 C1 C 0 1 N N S -8.219 24.215 -32.134 -1.921 -0.508 -0.364 C1 MJA 12 MJA C8A C8A C 0 1 N N R -6.926 24.431 -32.947 -3.109 -0.087 0.505 C8A MJA 13 MJA C2 C2 C 0 1 N N S -7.882 24.001 -30.656 -1.753 -2.025 -0.263 C2 MJA 14 MJA C2M C2M C 0 1 N N N -7.163 22.668 -30.462 -1.237 -2.378 1.133 C2M MJA 15 MJA C3 C3 C 0 1 N N N -7.021 25.116 -30.102 -3.047 -2.742 -0.502 C3 MJA 16 MJA C4 C4 C 0 1 N N N -6.185 25.798 -30.877 -4.237 -2.177 -0.399 C4 MJA 17 MJA C4A C4A C 0 1 N N N -6.076 25.508 -32.321 -4.343 -0.744 -0.041 C4A MJA 18 MJA C5 C5 C 0 1 N N N -5.207 26.240 -33.040 -5.480 -0.108 -0.255 C5 MJA 19 MJA C6 C6 C 0 1 N N R -5.018 26.117 -34.539 -5.600 1.374 -0.011 C6 MJA 20 MJA C6M C6M C 0 1 N N N -5.362 27.460 -35.180 -6.665 1.967 -0.936 C6M MJA 21 MJA C7 C7 C 0 1 N N N -5.852 24.991 -35.147 -4.236 2.010 -0.315 C7 MJA 22 MJA C8 C8 C 0 1 N N S -7.177 24.789 -34.416 -3.204 1.414 0.641 C8 MJA 23 MJA O8 O8 O 0 1 N N N -7.984 25.972 -34.516 -1.926 1.989 0.362 O8 MJA 24 MJA H14 H14 H 0 1 N N N -10.711 26.505 -31.855 5.362 -0.397 -1.896 H14 MJA 25 MJA H14A H14A H 0 0 N N N -11.816 26.450 -30.424 5.705 -1.408 -0.472 H14A MJA 26 MJA H13 H13 H 0 1 N N N -11.996 24.898 -33.033 4.227 1.260 -0.387 H13 MJA 27 MJA HO13 HO13 H 0 0 N N N -13.996 25.014 -30.994 4.625 -0.787 1.633 HO13 MJA 28 MJA H12 H12 H 0 1 N N N -10.773 24.294 -30.682 2.976 -0.557 -1.588 H12 MJA 29 MJA H12A H12A H 0 0 N N N -12.473 23.714 -30.334 3.141 -1.580 -0.141 H12A MJA 30 MJA H11 H11 H 0 1 N N N -11.730 22.800 -32.924 1.827 1.173 -0.175 H11 MJA 31 MJA HO11 HO11 H 0 0 N N N -12.396 20.919 -31.924 1.937 -0.885 1.870 HO11 MJA 32 MJA H10 H10 H 0 1 N N N -9.627 22.396 -30.781 0.568 -0.571 -1.473 H10 MJA 33 MJA H10A H10A H 0 0 N N N -9.908 21.209 -32.152 0.554 -1.596 -0.017 H10A MJA 34 MJA H9 H9 H 0 1 N N N -8.366 22.376 -33.201 -0.642 0.186 1.225 H9 MJA 35 MJA H9A H9A H 0 1 N N N -9.773 23.602 -33.409 -0.628 1.210 -0.231 H9A MJA 36 MJA H1 H1 H 0 1 N N N -8.842 25.120 -32.190 -2.108 -0.226 -1.400 H1 MJA 37 MJA H8A H8A H 0 1 N N N -6.401 23.464 -32.927 -2.940 -0.485 1.505 H8A MJA 38 MJA H2 H2 H 0 1 N N N -8.835 23.997 -30.107 -1.024 -2.352 -1.005 H2 MJA 39 MJA H2M H2M H 0 1 N N N -6.990 22.198 -31.441 -1.953 -2.037 1.882 H2M MJA 40 MJA H2MA H2MA H 0 0 N N N -6.198 22.841 -29.963 -1.115 -3.458 1.213 H2MA MJA 41 MJA H2MB H2MB H 0 0 N N N -7.783 22.004 -29.842 -0.277 -1.890 1.300 H2MB MJA 42 MJA H3 H3 H 0 1 N N N -7.088 25.363 -29.053 -3.004 -3.785 -0.777 H3 MJA 43 MJA H4 H4 H 0 1 N N N -5.575 26.577 -30.444 -5.130 -2.759 -0.575 H4 MJA 44 MJA H5 H5 H 0 1 N N N -4.603 26.964 -32.514 -6.338 -0.660 -0.612 H5 MJA 45 MJA H6 H6 H 0 1 N N N -3.969 25.855 -34.739 -5.870 1.556 1.029 H6 MJA 46 MJA H6M H6M H 0 1 N N N -5.445 28.230 -34.398 -7.625 1.490 -0.736 H6M MJA 47 MJA H6MA H6MA H 0 0 N N N -4.569 27.741 -35.889 -6.748 3.038 -0.755 H6MA MJA 48 MJA H6MB H6MB H 0 0 N N N -6.320 27.376 -35.714 -6.383 1.794 -1.974 H6MB MJA 49 MJA H7 H7 H 0 1 N N N -6.067 25.243 -36.196 -3.951 1.793 -1.344 H7 MJA 50 MJA H7A H7A H 0 1 N N N -5.274 24.059 -35.061 -4.293 3.088 -0.168 H7A MJA 51 MJA H8 H8 H 0 1 N N N -7.718 23.956 -34.888 -3.486 1.660 1.665 H8 MJA 52 MJA HO8 HO8 H 0 1 N N N -8.162 26.309 -33.646 -1.905 2.953 0.429 HO8 MJA 53 MJA H30 H30 H 0 1 N N N -12.993 28.581 -33.708 8.710 0.659 -0.827 H30 MJA 54 # # 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 MJA O16 C15 DOUB N N 1 MJA C15 O15 SING N N 2 MJA C15 C14 SING N N 3 MJA C14 C13 SING N N 4 MJA C14 H14 SING N N 5 MJA C14 H14A SING N N 6 MJA C13 O13 SING N N 7 MJA C13 C12 SING N N 8 MJA C13 H13 SING N N 9 MJA O13 HO13 SING N N 10 MJA C12 C11 SING N N 11 MJA C12 H12 SING N N 12 MJA C12 H12A SING N N 13 MJA C11 O11 SING N N 14 MJA C11 C10 SING N N 15 MJA C11 H11 SING N N 16 MJA O11 HO11 SING N N 17 MJA C10 C9 SING N N 18 MJA C10 H10 SING N N 19 MJA C10 H10A SING N N 20 MJA C9 C1 SING N N 21 MJA C9 H9 SING N N 22 MJA C9 H9A SING N N 23 MJA C1 C8A SING N N 24 MJA C1 C2 SING N N 25 MJA C1 H1 SING N N 26 MJA C8A C4A SING N N 27 MJA C8A C8 SING N N 28 MJA C8A H8A SING N N 29 MJA C2 C2M SING N N 30 MJA C2 C3 SING N N 31 MJA C2 H2 SING N N 32 MJA C2M H2M SING N N 33 MJA C2M H2MA SING N N 34 MJA C2M H2MB SING N N 35 MJA C3 C4 DOUB N N 36 MJA C3 H3 SING N N 37 MJA C4 C4A SING N N 38 MJA C4 H4 SING N N 39 MJA C4A C5 DOUB N N 40 MJA C5 C6 SING N N 41 MJA C5 H5 SING N N 42 MJA C6 C6M SING N N 43 MJA C6 C7 SING N N 44 MJA C6 H6 SING N N 45 MJA C6M H6M SING N N 46 MJA C6M H6MA SING N N 47 MJA C6M H6MB SING N N 48 MJA C7 C8 SING N N 49 MJA C7 H7 SING N N 50 MJA C7 H7A SING N N 51 MJA C8 O8 SING N N 52 MJA C8 H8 SING N N 53 MJA O8 HO8 SING N N 54 MJA O15 H30 SING N N 55 # # 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 MJA SMILES ACDLabs 10.04 "O=C(O)CC(O)CC(O)CCC2C(C=CC1=CC(CC(O)C12)C)C" MJA SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H](C)C=CC2=C1" MJA SMILES CACTVS 3.341 "C[CH]1C[CH](O)[CH]2[CH](CC[CH](O)C[CH](O)CC(O)=O)[CH](C)C=CC2=C1" MJA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)O)O)O)O" MJA SMILES "OpenEye OEToolkits" 1.5.0 "CC1CC(C2C(C(C=CC2=C1)C)CCC(CC(CC(=O)O)O)O)O" MJA InChI InChI 1.03 "InChI=1S/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24)/t11-,12-,14+,15+,16-,17-,19-/m0/s1" MJA InChIKey InChI 1.03 FJQFRDAWQRBFCG-IRUSZSJRSA-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 MJA "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid" MJA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MJA "Create component" 2009-06-18 RCSB MJA "Modify descriptor" 2011-06-04 RCSB MJA "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MJA _pdbx_chem_comp_synonyms.name "Monacolin J acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##