BioLiP

PDB

BioLiP

PDB CCD ID:

A1COK

Number of entries in BioLiP:

Chemical formula:

C20 H24 F3 N3 O

InChI:

InChI=1S/C20H24F3N3O/c1-13-7-16(25-19(24)8-13)12-27-18-10-14(9-17(22)20(18)23)4-6-26-5-2-3-15(21)11-26/h7-10,15H,2-6,11-12H2,1H3,(H2,24,25)/t15-/m0/s1

InChIKey:

BJWXCSTUZUPYSC-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(N)nc(COc2cc(CCN3CCC[CH](F)C3)cc(F)c2F)c1
ACDLabs 14.52	Cc1cc(nc(N)c1)COc1cc(CCN2CCCC(F)C2)cc(F)c1F
OpenEye OEToolkits 3.1.0.0	Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCCC(C3)F
CACTVS 3.385	Cc1cc(N)nc(COc2cc(CCN3CCC[C@H](F)C3)cc(F)c2F)c1
OpenEye OEToolkits 3.1.0.0	Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCC[C@@H](C3)F

Name:

6-[(2,3-difluoro-5-{2-[(3S)-3-fluoropiperidin-1-yl]ethyl}phenoxy)methyl]-4-methylpyridin-2-amine

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).