BioLiP

PDB

BioLiP

PDB CCD ID:

GJU

Number of entries in BioLiP:

Chemical formula:

C14 H13 Cl F2 N6 O

InChI:

InChI=1S/C14H13ClF2N6O/c1-7(9-4-8(2-3-19-9)24-5-10(16)17)23-6-20-11-12(18)21-14(15)22-13(11)23/h2-4,6-7,10H,5H2,1H3,(H2,18,21,22)/t7-/m0/s1

InChIKey:

MMMUNMQNRGXDNZ-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](c1cc(ccn1)OCC(F)F)n2cnc3c2nc(nc3N)Cl
CACTVS 3.385	C[C@H](n1cnc2c(N)nc(Cl)nc12)c3cc(OCC(F)F)ccn3
CACTVS 3.385	C[CH](n1cnc2c(N)nc(Cl)nc12)c3cc(OCC(F)F)ccn3
OpenEye OEToolkits 2.0.7	CC(c1cc(ccn1)OCC(F)F)n2cnc3c2nc(nc3N)Cl

Name:

9-[(1~{S})-1-[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]ethyl]-2-chloranyl-purin-6-amine

ChEMBL:

CHEMBL4762103

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).