BioLiP

PDB

BioLiP

PDB CCD ID:

1CO

Number of entries in BioLiP:

Chemical formula:

C6 H12 O3 S

InChI:

InChI=1S/C6H12O3S/c1-6(9,2-3-10)4-5(7)8/h9-10H,2-4H2,1H3,(H,7,8)/t6-/m1/s1

InChIKey:

MCHPXVGJHBKMNR-ZCFIWIBFSA-N

SMILES:

Software	SMILES
CACTVS 3.370	C[C](O)(CCS)CC(O)=O
ACDLabs 12.01	O=C(O)CC(O)(C)CCS
OpenEye OEToolkits 1.7.6	C[C@@](CCS)(CC(=O)O)O
CACTVS 3.370	C[C@@](O)(CCS)CC(O)=O
OpenEye OEToolkits 1.7.6	CC(CCS)(CC(=O)O)O

Name:

(3S)-3-hydroxy-3-methyl-5-sulfanylpentanoic acid

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).