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BioLiP

PDB CCD ID: 1AZ
Number of entries in BioLiP: 18
Chemical formula: C18 H19 Cl2 N5 O3
InChI: InChI=1S/C18H19Cl2N5O3/c1-22-14-15(21-17(22)24-5-7-28-8-6-24)23(2)18(27)25(16(14)26)10-11-3-4-12(19)13(20)9-11/h3-4,9H,5-8,10H2,1-2H3
InChIKey: BFRVAZYYGGLHQS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c(nc13)N4CCOCC4
OpenEye OEToolkits 1.6.1Cn1c2c(nc1N3CCOCC3)N(C(=O)N(C2=O)Cc4ccc(c(c4)Cl)Cl)C
ACDLabs 10.04Clc1ccc(cc1Cl)CN4C(=O)c3c(nc(N2CCOCC2)n3C)N(C4=O)C
Name:1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione
ChEMBL: CHEMBL1229712
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).
  • 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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