BioLiP

PDB

BioLiP

PDB CCD ID:

A1IIF

Number of entries in BioLiP:

Chemical formula:

C28 H24 Cl2 N6 O4

InChI:

InChI=1S/C28H24Cl2N6O4/c1-34-25-24(26(38)35(28(34)39)14-5-15-37)36(17-18-8-10-19(29)11-9-18)27(31-25)40-21-12-13-23(22(30)16-21)33-32-20-6-3-2-4-7-20/h2-4,6-13,16,37H,5,14-15,17H2,1H3/b33-32-

InChIKey:

DNWDRBFMCGGPEM-KARKAFJISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4ccc(N=Nc5ccccc5)c(Cl)c4)nc12
OpenEye OEToolkits 2.0.7	CN1c2c(n(c(n2)Oc3ccc(c(c3)Cl)/N=N\c4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO
OpenEye OEToolkits 2.0.7	CN1c2c(n(c(n2)Oc3ccc(c(c3)Cl)N=Nc4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO

Name:

8-[3-chloranyl-4-[(~{Z})-phenyldiazenyl]phenoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione

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).