BioLiP

PDB

BioLiP

PDB CCD ID:

T7C

Number of entries in BioLiP:

Chemical formula:

C7 H14 N2 O3 S

InChI:

InChI=1S/C7H14N2O3S/c8-6(10)5-9-2-4-13-3-1-7(11)12/h9H,1-5H2,(H2,8,10)(H,11,12)

InChIKey:

MUBXWBWLTBTNGS-UHFFFAOYSA-N

SMILES:

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

Name:

3-({2-[(2-amino-2-oxoethyl)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).