BioLiP

PDB

BioLiP

PDB CCD ID:

RQI

Number of entries in BioLiP:

Chemical formula:

C14 H11 F N4 O3 S

InChI:

InChI=1S/C14H11FN4O3S/c15-8-4-10-9(17-6-18-10)3-7(8)13(20)16-2-1-12-19-11(5-23-12)14(21)22/h3-6H,1-2H2,(H,16,20)(H,17,18)(H,21,22)

InChIKey:

MWIHDBPJGZGAQB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1csc(CCNC(=O)c2cc3nc[nH]c3cc2F)n1
ACDLabs 12.01	Fc1cc2[NH]cnc2cc1C(=O)NCCc1nc(cs1)C(=O)O
OpenEye OEToolkits 2.0.7	c1c(c(cc2c1nc[nH]2)F)C(=O)NCCc3nc(cs3)C(=O)O

Name:

2-{2-[(6-fluoro-1H-benzimidazole-5-carbonyl)amino]ethyl}-1,3-thiazole-4-carboxylic 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).