BioLiP

PDB

BioLiP

PDB CCD ID:

XH6

Number of entries in BioLiP:

Chemical formula:

C18 H19 Cl N2 O

InChI:

InChI=1S/C18H19ClN2O/c1-11(2)14-9-15(19)12(3)8-18(14)22-10-17-13-6-4-5-7-16(13)20-21-17/h4-9,11H,10H2,1-3H3,(H,20,21)

InChIKey:

HBOLFNCNYFBJGH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(c(cc1Cl)C(C)C)OCc2c3ccccc3[nH]n2
CACTVS 3.385	CC(C)c1cc(Cl)c(C)cc1OCc2n[nH]c3ccccc23
ACDLabs 12.01	CC(C)c1cc(Cl)c(C)cc1OCc1n[NH]c2ccccc21

Name:

3-{[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]methyl}-1H-indazole

ChEMBL:

CHEMBL6022872

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).