BioLiP

PDB

BioLiP

PDB CCD ID:

YD8

Number of entries in BioLiP:

Chemical formula:

C20 H25 N5 O

InChI:

InChI=1S/C20H25N5O/c1-12-18(14(3)26)13(2)21-19(12)20-22-16-6-5-15(11-17(16)23-20)25-9-7-24(4)8-10-25/h5-6,11,21H,7-10H2,1-4H3,(H,22,23)

InChIKey:

AESBJGGTJKBCMI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c([nH]c1c2[nH]c3ccc(cc3n2)N4CCN(CC4)C)C)C(=O)C
CACTVS 3.385	CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4[nH]c(C)c(C(C)=O)c4C

Name:

1-[2,4-dimethyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone

ChEMBL:

CHEMBL5184556

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).