BioLiP

PDB

BioLiP

PDB CCD ID:

DX6

Number of entries in BioLiP:

Chemical formula:

C14 H14 N4 O

InChI:

InChI=1S/C14H14N4O/c15-14-17-12-11(13(19)18-14)10(8-16-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,15,16,17,18,19)

InChIKey:

GPZHVIFHNQJWLA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1c2c(cnc2N=C(N1)N)CCc3ccccc3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N
CACTVS 3.341	NC1=Nc2[nH]cc(CCc3ccccc3)c2C(=O)N1

Name:

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

ChEMBL:

CHEMBL567351

ZINC:

ZINC000036374070

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).