BioLiP

PDB

BioLiP

PDB CCD ID:

JA5

Number of entries in BioLiP:

Chemical formula:

C9 H9 N O3 S

InChI:

InChI=1S/C9H9NO3S/c1-13-9(12)7-3-5-2-6(4-11)14-8(5)10-7/h2-3,10-11H,4H2,1H3

InChIKey:

FJDCCIDVLHNLOW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1[nH]c2sc(CO)cc2c1
OpenEye OEToolkits 2.0.7	COC(=O)c1cc2cc(sc2[nH]1)CO

Name:

methyl 2-(hydroxymethyl)-6~{H}-thieno[2,3-b]pyrrole-5-carboxylate

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).