BioLiP

PDB

BioLiP

PDB CCD ID:

XVR

Number of entries in BioLiP:

Chemical formula:

C13 H20 O4

InChI:

InChI=1S/C13H20O4/c1-3-13(2,16)11(14)7-5-4-6-10-8-9-12(15)17-10/h8-10,16H,3-7H2,1-2H3/t10-,13+/m0/s1

InChIKey:

UOBYXVHBYDUQMN-GXFFZTMASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC[C@](C)(C(=O)CCCC[C@H]1C=CC(=O)O1)O
CACTVS 3.385	CC[C@@](C)(O)C(=O)CCCC[C@@H]1OC(=O)C=C1
OpenEye OEToolkits 2.0.7	CCC(C)(C(=O)CCCCC1C=CC(=O)O1)O
CACTVS 3.385	CC[C](C)(O)C(=O)CCCC[CH]1OC(=O)C=C1
ACDLabs 12.01	O=C(CCCCC1OC(C=C1)=O)C(CC)(C)O

Name:

(5S)-5-[(6R)-6-hydroxy-6-methyl-5-oxooctyl]furan-2(5H)-one

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).