BioLiP

PDB

BioLiP

PDB CCD ID:

CC8

Number of entries in BioLiP:

Chemical formula:

C4 H8 O2 S

InChI:

InChI=1S/C4H8O2S/c1-3(2-7)4(5)6/h3,7H,2H2,1H3,(H,5,6)/t3-/m1/s1

InChIKey:

MHRDCHHESNJQIS-GSVOUGTGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC(CS)C(=O)O
OpenEye OEToolkits 1.6.1	C[C@H](CS)C(=O)O
CACTVS 3.352	C[C@H](CS)C(O)=O
ACDLabs 10.04	O=C(O)C(C)CS
CACTVS 3.352	C[CH](CS)C(O)=O

Name:

(2S)-2-METHYL-3-SULFANYLPROPANOIC ACID

ChEMBL:

CHEMBL123260

ZINC:

ZINC000002567310

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).