BioLiP

PDB

BioLiP

PDB CCD ID:

XHK

Number of entries in BioLiP:

Chemical formula:

C13 H15 Cl N4 O

InChI:

InChI=1S/C13H15ClN4O/c1-18-8-16-12(11(14)13(18)19)17-10-4-2-9(3-5-10)6-7-15/h2-5,8,17H,6-7,15H2,1H3

InChIKey:

SGIPWPOFBZCITE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	ClC1=C(N=CN(C)C1=O)Nc1ccc(CCN)cc1
OpenEye OEToolkits 2.0.7	CN1C=NC(=C(C1=O)Cl)Nc2ccc(cc2)CCN
CACTVS 3.385	CN1C=NC(=C(Cl)C1=O)Nc2ccc(CCN)cc2

Name:

6-[4-(2-aminoethyl)anilino]-5-chloro-3-methylpyrimidin-4(3H)-one

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).