BioLiP

PDB

BioLiP

PDB CCD ID:

XG2

Number of entries in BioLiP:

Chemical formula:

C15 H19 Cl N2 O

InChI:

InChI=1S/C15H19ClN2O/c1-10-7-14(19-9-11-5-6-17-18-11)12(8-13(10)16)15(2,3)4/h5-8H,9H2,1-4H3,(H,17,18)

InChIKey:

FAVDADVSTHHSOU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(c(cc1Cl)C(C)(C)C)OCc2cc[nH]n2
CACTVS 3.385	Cc1cc(OCc2cc[nH]n2)c(cc1Cl)C(C)(C)C
ACDLabs 12.01	CC(C)(C)c1cc(Cl)c(C)cc1OCc1cc[NH]n1

Name:

3-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]-1H-pyrazole

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).