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BioLiP

PDB CCD ID: PUZ
Number of entries in BioLiP: 1
Chemical formula: C19 H20 F N5 O2
InChI: InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)
InChIKey: RMOYVWKKOKERSW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1
ACDLabs 10.04Fc1nc(c2nc(n(c2n1)CCCC#C)Cc3cc(OC)ccc3OC)N
OpenEye OEToolkits 1.5.0COc1ccc(c(c1)Cc2nc3c(nc(nc3n2CCCC#C)F)N)OC
Name:8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9-PENT-9H-PURIN-6-YLAMINE
ChEMBL: CHEMBL326082
DrugBank: DB03137
ZINC: ZINC000003833894
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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