BioLiP

PDB

BioLiP

PDB CCD ID:

A1ADA

Number of entries in BioLiP:

Chemical formula:

C14 H14 Cl N5 O

InChI:

InChI=1S/C14H14ClN5O/c1-20(2)14-16-7-10(15)13(19-14)17-9-3-4-11-8(5-9)6-12(21)18-11/h3-5,7H,6H2,1-2H3,(H,18,21)(H,16,17,19)

InChIKey:

MDNVCBTZAJHKQF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CN(C)c1ncc(Cl)c(n1)Nc1cc2CC(=O)Nc2cc1
CACTVS 3.385	CN(C)c1ncc(Cl)c(Nc2ccc3NC(=O)Cc3c2)n1
OpenEye OEToolkits 2.0.7	CN(C)c1ncc(c(n1)Nc2ccc3c(c2)CC(=O)N3)Cl

Name:

5-{[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino}-1,3-dihydro-2H-indol-2-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).