BioLiP

PDB

BioLiP

PDB CCD ID:

A1BJE

Number of entries in BioLiP:

Chemical formula:

C17 H13 N5 O

InChI:

InChI=1S/C17H13N5O/c18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-10H,(H3,18,19,20,21,22)

InChIKey:

YYVUOZULIDAKRN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2[nH]nc(c3ccc(Oc4ccccc4)cc3)c12
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4[nH]n3)N
ACDLabs 14.52	Nc1ncnc2[NH]nc(c12)c1ccc(Oc2ccccc2)cc1

Name:

3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChEMBL:

CHEMBL1242204

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).