BioLiP

PDB

BioLiP

PDB CCD ID:

D8L

Number of entries in BioLiP:

Chemical formula:

C12 H13 N O2 S

InChI:

InChI=1S/C12H13NO2S/c1-16-11(12(14)15)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6H2,1H3,(H,14,15)/t11-/m1/s1

InChIKey:

ZGMAESWNIVTLJE-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CS[CH](Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 2.0.7	CS[C@H](Cc1c[nH]c2c1cccc2)C(=O)O
CACTVS 3.385	CS[C@H](Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 2.0.7	CSC(Cc1c[nH]c2c1cccc2)C(=O)O

Name:

(2R)-3-(1H-indol-3-yl)-2-methylsulfanyl-propanoic 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).