BioLiP

PDB

BioLiP

PDB CCD ID:

G0I

Number of entries in BioLiP:

Chemical formula:

C17 H24 N4 O S

InChI:

InChI=1S/C17H24N4OS/c1-4-13-16(12(3)22)11(2)19-17(13)14-10-23-15(20-14)9-21-7-5-18-6-8-21/h10,18-19H,4-9H2,1-3H3

InChIKey:

CWHYBFBVUSCTHI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1c([nH]c(C)c1C(C)=O)c2csc(CN3CCNCC3)n2
OpenEye OEToolkits 2.0.7	CCc1c(c([nH]c1c2csc(n2)CN3CCNCC3)C)C(=O)C

Name:

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

ChEMBL:

CHEMBL5193585

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).