BioLiP

PDB

BioLiP

PDB CCD ID:

LO6

Number of entries in BioLiP:

Chemical formula:

C9 H15 F2 N O3

InChI:

InChI=1S/C9H15F2NO3/c1-6-3-12(4-7(2)15-6)8(13)5-14-9(10)11/h6-7,9H,3-5H2,1-2H3/t6-,7+

InChIKey:

KVTKFHLTYQIGCM-KNVOCYPGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CN(CC(O1)C)C(=O)COC(F)F
CACTVS 3.385	C[CH]1CN(C[CH](C)O1)C(=O)COC(F)F
ACDLabs 12.01	O=C(COC(F)F)N1CC(C)OC(C)C1
OpenEye OEToolkits 2.0.7	C[C@@H]1CN(C[C@@H](O1)C)C(=O)COC(F)F
CACTVS 3.385	C[C@@H]1CN(C[C@H](C)O1)C(=O)COC(F)F

Name:

2-(difluoromethoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one

ZINC:

ZINC000334254755

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).