BioLiP

PDB

BioLiP

PDB CCD ID:

07O

Number of entries in BioLiP:

Chemical formula:

C12 H15 N O3 S

InChI:

InChI=1S/C12H15NO3S/c1-8(9-5-3-2-4-6-9)12(16)17-7-10(13)11(14)15/h2-6,8,10H,7,13H2,1H3,(H,14,15)/t8-,10-/m0/s1

InChIKey:

MKJXBQOLOVPPBW-WPRPVWTQSA-N

SMILES:

Software	SMILES
CACTVS 3.370	C[CH](C(=O)SC[CH](N)C(O)=O)c1ccccc1
ACDLabs 12.01	O=C(O)C(N)CSC(=O)C(c1ccccc1)C
OpenEye OEToolkits 1.7.2	C[C@@H](c1ccccc1)C(=O)SC[C@@H](C(=O)O)N
CACTVS 3.370	C[C@H](C(=O)SC[C@H](N)C(O)=O)c1ccccc1
OpenEye OEToolkits 1.7.2	CC(c1ccccc1)C(=O)SCC(C(=O)O)N

Name:

S-[(2S)-2-phenylpropanoyl]-L-cysteine

ZINC:

ZINC000098207775

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).