BioLiP

PDB

BioLiP

PDB CCD ID:

GJC

Number of entries in BioLiP:

Chemical formula:

C21 H28 N8 O2 S

InChI:

InChI=1S/C21H28N8O2S/c1-4-16-19(14(3)30)13(2)23-20(16)17-12-32-21(24-17)28-7-5-27(6-8-28)9-15-10-29(26-25-15)11-18(22)31/h10,12,23H,4-9,11H2,1-3H3,(H2,22,31)

InChIKey:

JHPCBFLUKPVPEM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCN(CC3)Cc4cn(CC(N)=O)nn4
OpenEye OEToolkits 2.0.7	CCc1c(c([nH]c1c2csc(n2)N3CCN(CC3)Cc4cn(nn4)CC(=O)N)C)C(=O)C

Name:

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

ChEMBL:

CHEMBL5186928

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).