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BioLiP

PDB CCD ID: RUF
Number of entries in BioLiP: 4
Chemical formula: C18 H21 Cl N6 O2
InChI: InChI=1S/C18H21ClN6O2/c1-22-15-14(16(26)23(2)18(22)27)25(11-12-5-3-4-6-13(12)19)17(21-15)24-9-7-20-8-10-24/h3-6,20H,7-11H2,1-2H3
InChIKey: PDZWWGBRZISNRL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1ccccc1Cn2c(nc3c2C(=O)N(C(=O)N3C)C)N4CCNCC4
CACTVS 3.341CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4ccccc4Cl)c2C1=O
OpenEye OEToolkits 1.5.0CN1c2c(n(c(n2)N3CCNCC3)Cc4ccccc4Cl)C(=O)N(C1=O)C
Name:7-(2-chlorobenzyl)-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione
ChEMBL: CHEMBL1235760
ZINC: ZINC000004815853
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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