BioLiP

PDB

BioLiP

PDB CCD ID:

9DU

Number of entries in BioLiP:

Chemical formula:

C11 H15 N O S

InChI:

InChI=1S/C11H15NOS/c1-9(8-14)11(13)12-7-10-5-3-2-4-6-10/h2-6,9,14H,7-8H2,1H3,(H,12,13)/t9-/m0/s1

InChIKey:

OOFLQSFFPITNLC-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(CS)C(=O)NCc1ccccc1
CACTVS 3.385 OpenEye OEToolkits 2.0.6	C[C@@H](CS)C(=O)NCc1ccccc1
CACTVS 3.385	C[CH](CS)C(=O)NCc1ccccc1

Name:

(2R)-2-methyl-N-(phenylmethyl)-3-sulfanyl-propanamide

ChEMBL:

CHEMBL3100077

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).