BioLiP

PDB

BioLiP

PDB CCD ID:

FS6

Number of entries in BioLiP:

Chemical formula:

C15 H21 N3 O S

InChI:

InChI=1S/C15H21N3OS/c1-5-11-14(10(3)19)9(2)17-15(11)12-8-20-13(18-12)6-7-16-4/h8,16-17H,5-7H2,1-4H3

InChIKey:

UTWAWNDFTMJUGN-UHFFFAOYSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL5193227

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).