BioLiP

PDB

BioLiP

PDB CCD ID:

JTQ

Number of entries in BioLiP:

Chemical formula:

C13 H10 Cl2 N4

InChI:

InChI=1S/C13H10Cl2N4/c1-19-5-9(8-4-17-6-18-13(8)16)7-2-3-10(14)11(15)12(7)19/h2-6H,1H3,(H2,16,17,18)

InChIKey:

QPVJIMUMKNWEER-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(c2ccc(Cl)c(Cl)c12)c3cncnc3N
OpenEye OEToolkits 2.0.7	Cn1cc(c2c1c(c(cc2)Cl)Cl)c3cncnc3N

Name:

5-[6,7-bis(chloranyl)-1-methyl-indol-3-yl]pyrimidin-4-amine

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).