BioLiP

PDB

BioLiP

PDB CCD ID:

BTP

Number of entries in BioLiP:

Chemical formula:

C10 H12 O2 S

InChI:

InChI=1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/t9-/m1/s1

InChIKey:

ZUEBVBPVXLQMQR-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C[C@H](CS)C(=O)O
CACTVS 3.341	OC(=O)[CH](CS)Cc1ccccc1
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC(CS)C(=O)O
CACTVS 3.341	OC(=O)[C@@H](CS)Cc1ccccc1
ACDLabs 10.04	O=C(O)C(CS)Cc1ccccc1

Name:

2-THIOMETHYL-3-PHENYLPROPANOIC ACID

ChEMBL:

CHEMBL90403

DrugBank:

DB02953

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).