BioLiP

PDB

BioLiP

PDB CCD ID:

GIZ

Number of entries in BioLiP:

Chemical formula:

C24 H37 N5 O S

InChI:

InChI=1S/C24H37N5OS/c1-5-20-22(18(4)30)17(3)25-23(20)21-16-31-24(26-21)29-13-11-28(12-14-29)15-19-7-9-27(6-2)10-8-19/h16,19,25H,5-15H2,1-4H3

InChIKey:

USUFEOMHJBVZED-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1c(c([nH]c1c2csc(n2)N3CCN(CC3)CC4CCN(CC4)CC)C)C(=O)C
CACTVS 3.385	CCN1CCC(CC1)CN2CCN(CC2)c3scc(n3)c4[nH]c(C)c(C(C)=O)c4CC

Name:

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

ChEMBL:

CHEMBL5194936

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).