BioLiP

PDB

BioLiP

PDB CCD ID:

XG9

Number of entries in BioLiP:

Chemical formula:

C16 H19 Cl N2 O

InChI:

InChI=1S/C16H19ClN2O/c1-11-7-15(13(8-14(11)17)16(2,3)4)20-9-12-5-6-18-10-19-12/h5-8,10H,9H2,1-4H3

InChIKey:

PQGHKSKSASEMKX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(c(cc1Cl)C(C)(C)C)OCc2ccncn2
ACDLabs 12.01	CC(C)(C)c1cc(Cl)c(C)cc1OCc1ccncn1
CACTVS 3.385	Cc1cc(OCc2ccncn2)c(cc1Cl)C(C)(C)C

Name:

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

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).