BioLiP

PDB

BioLiP

PDB CCD ID:

DX7

Number of entries in BioLiP:

Chemical formula:

C13 H9 N5 O

InChI:

InChI=1S/C13H9N5O/c14-6-8-9-11(17-13(15)18-12(9)19)16-10(8)7-4-2-1-3-5-7/h1-5H,(H4,15,16,17,18,19)

InChIKey:

VQYNAWQVXOOXHS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N
CACTVS 3.341	NC1=Nc2[nH]c(c3ccccc3)c(C#N)c2C(=O)N1
ACDLabs 10.04	N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccccc3

Name:

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

ChEMBL:

CHEMBL578160

ZINC:

ZINC000045300976

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).