BioLiP

PDB

BioLiP

PDB CCD ID:

E3Z

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl N5 O

InChI:

InChI=1S/C19H16ClN5O/c1-2-17(26)22-14-9-6-10-15(11-14)23-18-16(20)12-21-19(25-18)24-13-7-4-3-5-8-13/h2-12H,1H2,(H,22,26)(H2,21,23,24,25)

InChIKey:

SLKFAKHADUAFCQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C=CC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccccc3)Cl
CACTVS 3.385	Clc1cnc(Nc2ccccc2)nc1Nc3cccc(NC(=O)C=C)c3

Name:

~{N}-[3-[(5-chloranyl-2-phenylazanyl-pyrimidin-4-yl)amino]phenyl]prop-2-enamide

ZINC:

ZINC000621431644

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).