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BioLiP

PDB CCD ID: PU8
Number of entries in BioLiP: 1
Chemical formula: C19 H24 Cl N5 O3
InChI: InChI=1S/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)
InChIKey: IVPCTHKPOPQMSX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(ncnc2n3CCCC)N
CACTVS 3.341CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc3c(N)ncnc13
OpenEye OEToolkits 1.5.0CCCCn1c(nc2c1ncnc2N)Cc3cc(c(c(c3Cl)OC)OC)OC
Name:9-BUTYL-8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE
ChEMBL: CHEMBL112896
DrugBank: DB03504
ZINC: ZINC000003832020
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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