BioLiP

PDB

BioLiP

PDB CCD ID:

E5W

Number of entries in BioLiP:

Chemical formula:

C17 H20 F2 N2 O2

InChI:

InChI=1S/C17H20F2N2O2/c1-11-16(12(2)23-20-11)14-7-13(8-15(22)9-14)10-21-5-3-17(18,19)4-6-21/h7-9,22H,3-6,10H2,1-2H3

InChIKey:

ASWANVCVFDVNLN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1onc(C)c1c2cc(O)cc(CN3CCC(F)(F)CC3)c2
OpenEye OEToolkits 2.0.6	Cc1c(c(on1)C)c2cc(cc(c2)O)CN3CCC(CC3)(F)F

Name:

3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol

ChEMBL:

CHEMBL4128951

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).