BioLiP

PDB

BioLiP

PDB CCD ID:

A1D66

Number of entries in BioLiP:

Chemical formula:

C22 H21 Cl2 N5 O2 S

InChI:

InChI=1S/C22H21Cl2N5O2S/c1-28-19-18(20(30)27-21(28)31)29(12-14-9-16(24)11-17(25)10-14)22(26-19)32-8-2-3-13-4-6-15(23)7-5-13/h4-7,9-11H,2-3,8,12,25H2,1H3,(H,27,30,31)

InChIKey:

UPWWHYPFNBVCKJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1c2c(n(c(n2)SCCCc3ccc(cc3)Cl)Cc4cc(cc(c4)Cl)N)C(=O)NC1=O
CACTVS 3.385	CN1C(=O)NC(=O)c2n(Cc3cc(N)cc(Cl)c3)c(SCCCc4ccc(Cl)cc4)nc12

Name:

7-[(3-azanyl-5-chloranyl-phenyl)methyl]-8-[3-(4-chlorophenyl)propylsulfanyl]-3-methyl-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).