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BioLiP

PDB CCD ID: 114
Number of entries in BioLiP: 8
Chemical formula: C23 H36 O6
InChI: InChI=1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/t14-,15-,17+,18+,19-,20-,22-/m0/s1
InChIKey: BOZILQFLQYBIIY-INTXDZFKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O
CACTVS 3.370CC[CH](C)C(=O)O[CH]1CCC=C2C=C[CH](C)[CH](CC[CH](O)C[CH](O)CC(O)=O)[CH]12
CACTVS 3.370CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12
ACDLabs 12.01O=C(O)CC(O)CC(O)CCC2C(C=CC1=CCCC(OC(=O)C(C)CC)C12)C
OpenEye OEToolkits 1.7.6CCC(C)C(=O)OC1CCC=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O
Name:(3R,5R)-3,5-dihydroxy-7-[(1S,2S,8S,8aR)-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]h eptanoic acid;
Hydrolyzed Compactin;
Hydrolyzed Mevastatin
ChEMBL: CHEMBL503456
ZINC: ZINC000004134477
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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