BioLiP

PDB

BioLiP

PDB CCD ID:

I38

Number of entries in BioLiP:

Chemical formula:

C6 H11 N O3 S

InChI:

InChI=1S/C6H11NO3S/c1-4(6(9)10)7-5(8)2-3-11/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1

InChIKey:

JIAFOCJABIEPNM-SCSAIBSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[C@H](C(=O)O)NC(=O)CCS
ACDLabs 10.04	O=C(NC(C(=O)O)C)CCS
OpenEye OEToolkits 1.5.0	CC(C(=O)O)NC(=O)CCS
CACTVS 3.341	C[CH](NC(=O)CCS)C(O)=O
CACTVS 3.341	C[C@@H](NC(=O)CCS)C(O)=O

Name:

N-(3-MERCAPTOPROPANOYL)-D-ALANINE

DrugBank:

DB07939

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).