BioLiP

PDB

BioLiP

PDB CCD ID:

JEL

Number of entries in BioLiP:

Chemical formula:

C25 H19 N3 O3

InChI:

InChI=1S/C25H19N3O3/c1-2-7-21-19(6-1)20-12-25(27-14-22(20)28-21)26-13-16-4-3-5-17(10-16)31-18-8-9-23-24(11-18)30-15-29-23/h1-12,14,28H,13,15H2,(H,26,27)

InChIKey:

AGUNDEAVRTZOAH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C1Oc2ccc(Oc3cccc(CNc4cc5c([nH]c6ccccc56)cn4)c3)cc2O1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c3cc(ncc3[nH]2)NCc4cccc(c4)Oc5ccc6c(c5)OCO6

Name:

N-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine

ChEMBL:

CHEMBL5081610

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).