BioLiP

PDB

BioLiP

PDB CCD ID:

KNV

Number of entries in BioLiP:

Chemical formula:

C20 H25 F2 N3

InChI:

InChI=1S/C20H25F2N3/c1-13-9-16(24-19(23)10-13)5-4-15-11-14(12-18(21)20(15)22)3-6-17-7-8-25(17)2/h9-12,17H,3-8H2,1-2H3,(H2,23,24)/t17-/m0/s1

InChIKey:

STGWAFUVRUKRNW-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCC3CCN3C
OpenEye OEToolkits 2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CC[C@H]3CCN3C
ACDLabs 12.01	c2(CCc1cc(cc(n1)N)C)c(F)c(F)cc(c2)CCC3CCN3C
CACTVS 3.385	CN1CC[C@@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
CACTVS 3.385	CN1CC[CH]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2

Name:

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

ChEMBL:

CHEMBL4590333

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).