BioLiP

PDB

BioLiP

PDB CCD ID:

G1U

Number of entries in BioLiP:

Chemical formula:

C18 H26 N4 O S

InChI:

InChI=1S/C18H26N4OS/c1-4-14-17(12(3)23)11(2)20-18(14)15-10-24-16(21-15)9-22-7-5-13(19)6-8-22/h10,13,20H,4-9,19H2,1-3H3

InChIKey:

XYCAHFXOGWMTBZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1c(c([nH]c1c2csc(n2)CN3CCC(CC3)N)C)C(=O)C
CACTVS 3.385	CCc1c([nH]c(C)c1C(C)=O)c2csc(CN3CCC(N)CC3)n2

Name:

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

ChEMBL:

CHEMBL5206608

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).