BioLiP

PDB

BioLiP

PDB CCD ID:

GIE

Number of entries in BioLiP:

Chemical formula:

C16 H22 N4 O S

InChI:

InChI=1S/C16H22N4OS/c1-4-12-14(11(3)21)10(2)18-15(12)13-9-22-16(19-13)20-7-5-17-6-8-20/h9,17-18H,4-8H2,1-3H3

InChIKey:

GSMRYQUEJCTMHR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNCC3
OpenEye OEToolkits 2.0.7	CCc1c(c([nH]c1c2csc(n2)N3CCNCC3)C)C(=O)C

Name:

1-[4-ethyl-2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone

ChEMBL:

CHEMBL5181472

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).