BioLiP

PDB

BioLiP

PDB CCD ID:

A1BCO

Number of entries in BioLiP:

Chemical formula:

C11 H11 N7 O S

InChI:

InChI=1S/C11H11N7OS/c1-6-7(2-3-12-6)11(19)13-4-9-14-8(5-20-9)10-15-17-18-16-10/h2-3,5,12H,4H2,1H3,(H,13,19)(H,15,16,17,18)

InChIKey:

HRUIIOCTLVUJFH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(NCc1nc(cs1)c1n[NH]nn1)c1cc[NH]c1C
OpenEye OEToolkits 3.1.0.0	Cc1c(cc[nH]1)C(=O)NCc2nc(cs2)c3n[nH]nn3
CACTVS 3.385	Cc1[nH]ccc1C(=O)NCc2scc(n2)c3n[nH]nn3

Name:

2-methyl-N-{[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl}-1H-pyrrole-3-carboxamide

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).