BioLiP

PDB

BioLiP

PDB CCD ID:

AX1

Number of entries in BioLiP:

Chemical formula:

C14 H9 N5 O3

InChI:

InChI=1S/C14H9N5O3/c15-4-7-10-12(18-14(16)19-13(10)20)17-11(7)6-1-2-8-9(3-6)22-5-21-8/h1-3H,5H2,(H4,16,17,18,19,20)

InChIKey:

LODZVZHIOMSXPI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2c(cc1c3c(c4c([nH]3)N=C(NC4=O)N)C#N)OCO2
CACTVS 3.341	NC1=Nc2[nH]c(c3ccc4OCOc4c3)c(C#N)c2C(=O)N1
ACDLabs 10.04	N#Cc4c1C(=O)NC(=Nc1nc4c2ccc3OCOc3c2)N

Name:

2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

ChEMBL:

CHEMBL568414

ZINC:

ZINC000045260387

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).