BioLiP

PDB

BioLiP

PDB CCD ID:

N03

Number of entries in BioLiP:

Chemical formula:

C20 H18 N4 O

InChI:

InChI=1S/C20H18N4O/c1-11-17(12(2)25)18(13-6-4-3-5-7-13)19(22-11)20-23-15-9-8-14(21)10-16(15)24-20/h3-10,22H,21H2,1-2H3,(H,23,24)

InChIKey:

AUSSNQJQQVILMB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)c1c(C)[nH]c(c2[nH]c3ccc(N)cc3n2)c1c4ccccc4
OpenEye OEToolkits 2.0.7	Cc1c(c(c([nH]1)c2[nH]c3ccc(cc3n2)N)c4ccccc4)C(=O)C

Name:

1-[5-(5-azanyl-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-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).