BioLiP

PDB

BioLiP

PDB CCD ID:

XQ7

Number of entries in BioLiP:

Chemical formula:

C16 H23 F2 N O2

InChI:

InChI=1S/C16H23F2NO2/c17-16(18)7-4-12(5-8-16)11-21-14-3-1-2-13(10-14)15(20)6-9-19/h1-3,10,12,15,20H,4-9,11,19H2/t15-/m1/s1

InChIKey:

SXUQDOSXLJQVRA-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCC[C@@H](O)c1cccc(OCC2CCC(F)(F)CC2)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OCC2CCC(CC2)(F)F)[C@@H](CCN)O
CACTVS 3.385	NCC[CH](O)c1cccc(OCC2CCC(F)(F)CC2)c1
ACDLabs 12.01	FC1(CCC(CC1)COc2cccc(c2)C(O)CCN)F
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OCC2CCC(CC2)(F)F)C(CCN)O

Name:

(1R)-3-amino-1-{3-[(4,4-difluorocyclohexyl)methoxy]phenyl}propan-1-ol;
gem-difluoro-(R)-emixustat

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).