BioLiP

PDB

BioLiP

PDB CCD ID:

T7H

Number of entries in BioLiP:

Chemical formula:

C7 H13 N O4 S

InChI:

InChI=1S/C7H13NO4S/c9-6(10)1-3-13-4-2-8-5-7(11)12/h8H,1-5H2,(H,9,10)(H,11,12)

InChIKey:

CKNRVCNEJKWKTH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCSCCNCC(O)=O
OpenEye OEToolkits 2.0.7	C(CSCCNCC(=O)O)C(=O)O
ACDLabs 12.01	OC(=O)CNCCSCCC(=O)O

Name:

3-({2-[(carboxymethyl)amino]ethyl}sulfanyl)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).