BioLiP

PDB

BioLiP

PDB CCD ID:

8MY

Number of entries in BioLiP:

Chemical formula:

C15 H13 N7 O

InChI:

InChI=1S/C15H13N7O/c16-8-10-1-3-11(4-2-10)18-15-19-13(17)7-14(20-15)22-6-5-12(9-23)21-22/h1-7,23H,9H2,(H3,17,18,19,20)

InChIKey:

NMBKNACBCUDEER-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c3(nc(Nc1ccc(C#N)cc1)nc(n2ccc(CO)n2)c3)N
OpenEye OEToolkits 2.0.6	c1cc(ccc1C#N)Nc2nc(cc(n2)n3ccc(n3)CO)N
CACTVS 3.385	Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3ccc(CO)n3

Name:

4-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}amino)benzonitrile

ChEMBL:

CHEMBL4072814

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).