SEQ2FUN

BioLiP

PDB CCD ID: 2UO
Number of entries in BioLiP: 1
Chemical formula: C23 H34 O5
InChI: InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1
InChIKey: AJLFOPYRIVGYMJ-INTXDZFKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(C)C(=O)OC1CCC=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O
CACTVS 3.385CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
OpenEye OEToolkits 2.0.6CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O
CACTVS 3.385CC[CH](C)C(=O)O[CH]1CCC=C2C=C[CH](C)[CH](CC[CH]3C[CH](O)CC(=O)O3)[CH]12
Name:Mevastatin, Compactin;
(1S,7S,8S,8aR)-8-{2-[(2R,4R,6R)-4,6-dihydroxytetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen- 1-yl (2S)-2-methylbutanoate
ChEMBL: CHEMBL54440
DrugBank: DB06693
ZINC: ZINC000003833876
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).