BioLiP

PDB

BioLiP

PDB CCD ID:

JU2

Number of entries in BioLiP:

Chemical formula:

C7 H4 Br N5 O

InChI:

InChI=1S/C7H4BrN5O/c8-4-2(1-9)3-5(11-4)12-7(10)13-6(3)14/h(H4,10,11,12,13,14)

InChIKey:

ZIMIZZXLWCGECW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N
ACDLabs 10.04	N#Cc1c(Br)nc2N=C(NC(=O)c12)N
CACTVS 3.341	NC1=Nc2[nH]c(Br)c(C#N)c2C(=O)N1

Name:

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

ChEMBL:

CHEMBL567352

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).