BioLiP

PDB

BioLiP

PDB CCD ID:

AKJ

Number of entries in BioLiP:

Chemical formula:

C16 H20 F2 O4

InChI:

InChI=1S/C16H20F2O4/c1-10(2)7-13(19)11-3-4-14(22-16(17)18)15(8-11)21-12-5-6-20-9-12/h3-4,8,10,12,16H,5-7,9H2,1-2H3/t12-/m0/s1

InChIKey:

IXURVUHDDXFYDR-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)CC(=O)c1ccc(c(c1)OC2CCOC2)OC(F)F
ACDLabs 12.01	C(F)(F)Oc2c(OC1COCC1)cc(cc2)C(=O)CC(C)C
CACTVS 3.385	CC(C)CC(=O)c1ccc(OC(F)F)c(O[C@H]2CCOC2)c1
CACTVS 3.385	CC(C)CC(=O)c1ccc(OC(F)F)c(O[CH]2CCOC2)c1
OpenEye OEToolkits 2.0.6	CC(C)CC(=O)c1ccc(c(c1)O[C@H]2CCOC2)OC(F)F

Name:

1-[4-(difluoromethoxy)-3-{[(3S)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one

ZINC:

ZINC000040864223

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).