BioLiP

PDB

BioLiP

PDB CCD ID:

013

Number of entries in BioLiP:

Chemical formula:

C5 H5 N O3 S

InChI:

InChI=1S/C5H5NO3S/c7-5(8)9-2-4-1-6-3-10-4/h1,3H,2H2,(H,7,8)

InChIKey:

KMTXKJAMNZYVII-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)OCc1scnc1
CACTVS 3.370	OC(=O)OCc1scnc1
OpenEye OEToolkits 1.7.0	c1c(scn1)COC(=O)O

Name:

1,3-thiazol-5-ylmethyl hydrogen carbonate

ZINC:

ZINC000098207730

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).