BioLiP

PDB

BioLiP

PDB CCD ID:

SNK

Number of entries in BioLiP:

Chemical formula:

C8 H11 N3 O3 S

InChI:

InChI=1S/C8H11N3O3S/c1-4(12)15-7-6(10-3-11-7)2-5(9)8(13)14/h3,5H,2,9H2,1H3,(H,10,11)(H,13,14)/t5-/m1/s1

InChIKey:

ARAQDIDMFIPYQR-RXMQYKEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)Sc1nc[nH]c1C[C@@H](N)C(O)=O
OpenEye OEToolkits 2.0.7	CC(=O)Sc1c([nH]cn1)C[C@H](C(=O)O)N
CACTVS 3.385	CC(=O)Sc1nc[nH]c1C[CH](N)C(O)=O
OpenEye OEToolkits 2.0.7	CC(=O)Sc1c([nH]cn1)CC(C(=O)O)N

Name:

(2~{R})-2-azanyl-3-(4-ethanoylsulfanyl-1~{H}-imidazol-5-yl)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).