BioLiP

PDB

BioLiP

PDB CCD ID:

IP6

Number of entries in BioLiP:

Chemical formula:

C20 H18 N4

InChI:

InChI=1S/C20H18N4/c21-20-18(5-2-9-23-20)24-13-14-3-1-4-16(11-14)17-7-6-15-8-10-22-19(15)12-17/h1-12,22,24H,13H2,(H2,21,23)

InChIKey:

LPQUIIHPUGDHJK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)c2ccc3cc[nH]c3c2)CNc4cccnc4N
CACTVS 3.341	Nc1ncccc1NCc2cccc(c2)c3ccc4cc[nH]c4c3
ACDLabs 10.04	n1cccc(c1N)NCc4cccc(c2ccc3c(c2)ncc3)c4

Name:

N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE

ChEMBL:

CHEMBL220896

DrugBank:

DB07993

ZINC:

ZINC000011525589

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).