BioLiP

PDB

BioLiP

PDB CCD ID:

JUW

Number of entries in BioLiP:

Chemical formula:

C13 H12 N4

InChI:

InChI=1S/C13H12N4/c1-17-8-10(9-4-2-3-5-12(9)17)11-6-7-15-13(14)16-11/h2-8H,1H3,(H2,14,15,16)

InChIKey:

IEYXYKBZJHPKGV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(c2ccnc(N)n2)c3ccccc13
OpenEye OEToolkits 2.0.7	Cn1cc(c2c1cccc2)c3ccnc(n3)N

Name:

4-(1-methylindol-3-yl)pyrimidin-2-amine

ZINC:

ZINC000071531628

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).