BioLiP

PDB

BioLiP

PDB CCD ID:

PU0

Number of entries in BioLiP:

Chemical formula:

C18 H22 F N5 O2

InChI:

InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)

InChIKey:

PASRTKOWXJDFFV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)nc(F)nc13
ACDLabs 10.04	Fc1nc(c2nc(n(c2n1)CCCC)Cc3cc(OC)ccc3OC)N
OpenEye OEToolkits 1.5.0	CCCCn1c(nc2c1nc(nc2N)F)Cc3cc(ccc3OC)OC

Name:

9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE

ChEMBL:

CHEMBL326651

DrugBank:

DB04054

ZINC:

ZINC000006380071

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).