BioLiP

PDB

BioLiP

PDB CCD ID:

M22

Number of entries in BioLiP:

Chemical formula:

C21 H13 Cl2 N3 O2

InChI:

InChI=1S/C21H13Cl2N3O2/c22-14-7-13(11-24)8-16(9-14)28-21-10-15(5-6-18(21)23)27-12-20-17-3-1-2-4-19(17)25-26-20/h1-10H,12H2,(H,25,26)

InChIKey:

WHCLIFOVZDANCU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1ccccc12)c3)cc(Cl)c4
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c(n[nH]2)COc3ccc(c(c3)Oc4cc(cc(c4)Cl)C#N)Cl
CACTVS 3.341	Clc1cc(Oc2cc(OCc3n[nH]c4ccccc34)ccc2Cl)cc(c1)C#N

Name:

3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile

ChEMBL:

CHEMBL402823

DrugBank:

DB08154

ZINC:

ZINC000029044989

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).