BioLiP

PDB

BioLiP

PDB CCD ID:

CQU

Number of entries in BioLiP:

Chemical formula:

C15 H13 N7

InChI:

InChI=1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)

InChIKey:

OKGCSZUKOGMZAL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	n1c4c(c(nc1)Nc3ccccc3c2nnc(n2)C)ccn4
CACTVS 3.341	Cc1[nH]c(nn1)c2ccccc2Nc3ncnc4[nH]ccc34
OpenEye OEToolkits 1.5.0	Cc1[nH]c(nn1)c2ccccc2Nc3c4cc[nH]c4ncn3

Name:

N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

ChEMBL:

CHEMBL428963

DrugBank:

DB07584

ZINC:

ZINC000016052801

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).