BioLiP

PDB

BioLiP

PDB CCD ID:

A1I88

Number of entries in BioLiP:

Chemical formula:

C15 H12 F3 N5 O4

InChI:

InChI=1S/C15H12F3N5O4/c16-12-10-11(23(22-12)3-4-24)13(25)21-14(20-10)19-6-7-1-2-8-9(5-7)27-15(17,18)26-8/h1-2,5,24H,3-4,6H2,(H2,19,20,21,25)

InChIKey:

KHEIVJSMPVGALA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1CNC3=Nc4c(n(nc4F)CCO)C(=O)N3)OC(O2)(F)F
CACTVS 3.385	OCCn1nc(F)c2N=C(NCc3ccc4OC(F)(F)Oc4c3)NC(=O)c12

Name:

5-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]methylamino]-3-fluoranyl-1-(2-hydroxyethyl)-6~{H}-pyrazolo[4,3-d]pyrimidin-7-one

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).