BioLiP

PDB

BioLiP

PDB CCD ID:

Q0K

Number of entries in BioLiP:

Chemical formula:

C13 H12 N4 O

InChI:

InChI=1S/C13H12N4O/c1-7-2-4-8(5-3-7)9-6-15-11-10(9)12(18)17-13(14)16-11/h2-6H,1H3,(H4,14,15,16,17,18)

InChIKey:

ZVGJANRRWBZTJO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1c2c(cnc2N=C(N)N1)c3ccc(cc3)C
CACTVS 3.385	Cc1ccc(cc1)c2c[nH]c3N=C(N)NC(=O)c23
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)c2c[nH]c3c2C(=O)NC(=N3)N

Name:

2-amino-5-(p-tolyl)-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one

ChEMBL:

CHEMBL3318496

ZINC:

ZINC000222800223

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).