BioLiP

PDB

BioLiP

PDB CCD ID:

Y85

Number of entries in BioLiP:

Chemical formula:

C17 H20 Cl N O

InChI:

InChI=1S/C17H20ClNO/c1-12-9-16(14(10-15(12)18)17(2,3)4)20-11-13-7-5-6-8-19-13/h5-10H,11H2,1-4H3

InChIKey:

KQIGLGDKJBBQKD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(c(cc1Cl)C(C)(C)C)OCc2ccccn2
CACTVS 3.385	Cc1cc(OCc2ccccn2)c(cc1Cl)C(C)(C)C
ACDLabs 12.01	CC(C)(C)c1cc(Cl)c(C)cc1OCc1ccccn1

Name:

2-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]pyridine

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).