BioLiP

PDB

BioLiP

PDB CCD ID:

A1IWF

Number of entries in BioLiP:

Chemical formula:

C18 H16 F3 N O2

InChI:

InChI=1S/C18H16F3NO2/c1-18(11-23-10-13-15(20)7-4-8-16(13)21)9-17(22-24-18)12-5-2-3-6-14(12)19/h2-8H,9-11H2,1H3/t18-/m0/s1

InChIKey:

ZEFIDENJKVKCIX-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CC(=NO1)c2ccccc2F)COCc3c(cccc3F)F
CACTVS 3.385	C[C@@]1(COCc2c(F)cccc2F)CC(=NO1)c3ccccc3F
CACTVS 3.385	C[C]1(COCc2c(F)cccc2F)CC(=NO1)c3ccccc3F
OpenEye OEToolkits 2.0.7	C[C@]1(CC(=NO1)c2ccccc2F)COCc3c(cccc3F)F

Name:

(5~{S})-5-[[2,6-bis(fluoranyl)phenyl]methoxymethyl]-3-(2-fluorophenyl)-5-methyl-4~{H}-1,2-oxazole

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).