BioLiP

PDB

BioLiP

PDB CCD ID:

80D

Number of entries in BioLiP:

Chemical formula:

C19 H15 Cl F2 N6 O

InChI:

InChI=1S/C19H15ClF2N6O/c20-19-26-17(23)16-18(27-19)28(10-25-16)8-11-5-13(12-1-3-24-4-2-12)7-14(6-11)29-9-15(21)22/h1-7,10,15H,8-9H2,(H2,23,26,27)

InChIKey:

WQJJOKCRYDFRJI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nc(Cl)nc2n(Cc3cc(OCC(F)F)cc(c3)c4ccncc4)cnc12
OpenEye OEToolkits 2.0.7	c1cnccc1c2cc(cc(c2)OCC(F)F)Cn3cnc4c3nc(nc4N)Cl

Name:

2-chloro-9-(3-(2,2-difluoroethoxy)-5-(pyridin-4-yl)benzyl)-9H-purin-6-amine

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).