BioLiP

PDB

BioLiP

PDB CCD ID:

RQS

Number of entries in BioLiP:

Chemical formula:

C20 H16 N4 O

InChI:

InChI=1S/C20H16N4O/c25-20(16-4-2-1-3-5-16)22-12-14-6-8-15(9-7-14)18-17-10-11-21-19(17)24-13-23-18/h1-11,13H,12H2,(H,22,25)(H,21,23,24)

InChIKey:

ZUWTWEPWXCWEFD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1cnc(c2c1ncc2)c4ccc(CNC(=O)c3ccccc3)cc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(=O)NCc2ccc(cc2)c3c4cc[nH]c4ncn3
CACTVS 3.385	O=C(NCc1ccc(cc1)c2ncnc3[nH]ccc23)c4ccccc4

Name:

N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide

ChEMBL:

CHEMBL4789778

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).