BioLiP

PDB

BioLiP

PDB CCD ID:

JQW

Number of entries in BioLiP:

Chemical formula:

C12 H8 Cl2 N4

InChI:

InChI=1S/C12H8Cl2N4/c13-8-2-1-6-7(5-17-11(6)10(8)14)9-3-4-16-12(15)18-9/h1-5,17H,(H2,15,16,18)

InChIKey:

QTGPPZWMCRJECL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(c2c1c(c[nH]2)c3ccnc(n3)N)Cl)Cl
CACTVS 3.385	Nc1nccc(n1)c2c[nH]c3c(Cl)c(Cl)ccc23

Name:

4-[6,7-bis(chloranyl)-1~{H}-indol-3-yl]pyrimidin-2-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).