BioLiP

PDB

BioLiP

PDB CCD ID:

L87

Number of entries in BioLiP:

Chemical formula:

C19 H21 N5 O2

InChI:

InChI=1S/C19H21N5O2/c1-4-5-10-23-14(13-9-7-6-8-12(13)2)11-24-15-16(20-18(23)24)22(3)19(26)21-17(15)25/h6-9,11H,4-5,10H2,1-3H3,(H,21,25,26)

InChIKey:

KCEWOOVCWCPFCY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCCCn1c(cn2c1nc3N(C)C(=O)NC(=O)c23)c4ccccc4C
OpenEye OEToolkits 1.7.6	CCCCn1c(cn2c1nc3c2C(=O)NC(=O)N3C)c4ccccc4C
ACDLabs 12.01	O=C2c1n4c(nc1N(C(=O)N2)C)n(c(c3ccccc3C)c4)CCCC

Name:

8-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

ChEMBL:

CHEMBL2333603

ZINC:

ZINC000095587400

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).