BioLiP

PDB

BioLiP

PDB CCD ID:

O2S

Number of entries in BioLiP:

Chemical formula:

C8 H16 O2 S

InChI:

InChI=1S/C8H16O2S/c1-5(2)4-7(6(3)11)8(9)10/h5-7,11H,4H2,1-3H3,(H,9,10)/t6-,7-/m0/s1

InChIKey:

SKKLDDQIMOJPLA-BQBZGAKWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@H]([C@H](CC(C)C)C(=O)O)S
CACTVS 3.385	CC(C)C[CH]([CH](C)S)C(O)=O
CACTVS 3.385	CC(C)C[C@@H]([C@H](C)S)C(O)=O
OpenEye OEToolkits 2.0.6	CC(C)CC(C(C)S)C(=O)O

Name:

(2~{R})-4-methyl-2-[(1~{S})-1-sulfanylethyl]pentanoic 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).