BioLiP

PDB

BioLiP

PDB CCD ID:

DX8

Number of entries in BioLiP:

Chemical formula:

C14 H11 N5 O2

InChI:

InChI=1S/C14H11N5O2/c1-21-8-4-2-7(3-5-8)11-9(6-15)10-12(17-11)18-14(16)19-13(10)20/h2-5H,1H3,(H4,16,17,18,19,20)

InChIKey:

XIQVXNJSPIMGQQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccc(cc1)c2[nH]c3N=C(N)NC(=O)c3c2C#N
ACDLabs 10.04	N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccc(OC)cc3
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N

Name:

2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

ChEMBL:

CHEMBL577934

ZINC:

ZINC000045300422

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).