BioLiP

PDB

BioLiP

PDB CCD ID:

J4O

Number of entries in BioLiP:

Chemical formula:

C20 H24 N4 O2

InChI:

InChI=1S/C20H24N4O2/c1-4-15-18(13(3)25)12(2)21-19(15)20-22-16-6-5-14(11-17(16)23-20)24-7-9-26-10-8-24/h5-6,11,21H,4,7-10H2,1-3H3,(H,22,23)

InChIKey:

XCAUFVVDUWDEEF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1c([nH]c(C)c1C(C)=O)c2[nH]c3cc(ccc3n2)N4CCOCC4
OpenEye OEToolkits 2.0.7	CCc1c(c([nH]c1c2[nH]c3cc(ccc3n2)N4CCOCC4)C)C(=O)C

Name:

1-[4-ethyl-2-methyl-5-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyrrol-3-yl]ethanone

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).