BioLiP

PDB

BioLiP

PDB CCD ID:

QA5

Number of entries in BioLiP:

Chemical formula:

C16 H23 N5 O S

InChI:

InChI=1S/C16H23N5OS/c1-8(2)5-6-11-13(10(4)22)9(3)19-14(11)12-7-23-16(20-12)21-15(17)18/h7-8,19H,5-6H2,1-4H3,(H4,17,18,20,21)

InChIKey:

YZWJPMSKJVDNPW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(c([nH]1)c2csc(n2)N=C(N)N)CCC(C)C)C(=O)C
CACTVS 3.385	CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(N=C(N)N)n2

Name:

2-[4-[4-ethanoyl-5-methyl-3-(3-methylbutyl)-1~{H}-pyrrol-2-yl]-1,3-thiazol-2-yl]guanidine

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).