BioLiP

PDB

BioLiP

PDB CCD ID:

BKE

Number of entries in BioLiP:

Chemical formula:

C19 H15 N3 O2

InChI:

InChI=1S/C19H15N3O2/c1-24-15-9-7-14(8-10-15)22-11-16(13-5-3-2-4-6-13)17-18(22)20-12-21-19(17)23/h2-12H,1H3,(H,20,21,23)

InChIKey:

VAOBJTRTUSWVKW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1c2c(cn(c2N=CN1)c3ccc(OC)cc3)c4ccccc4
OpenEye OEToolkits 1.7.6	COc1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccccc4
CACTVS 3.385	COc1ccc(cc1)n2cc(c3ccccc3)c4C(=O)NC=Nc24

Name:

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

ChEMBL:

CHEMBL1469891

ZINC:

ZINC000008684005

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).