BioLiP

PDB

BioLiP

PDB CCD ID:

KN4

Number of entries in BioLiP:

Chemical formula:

C21 H27 F2 N3

InChI:

InChI=1S/C21H27F2N3/c1-14-10-17(25-20(24)11-14)7-6-16-12-15(13-19(22)21(16)23)5-8-18-4-3-9-26(18)2/h10-13,18H,3-9H2,1-2H3,(H2,24,25)/t18-/m0/s1

InChIKey:

DWIFPRVVASXUJK-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCC3CCCN3C
CACTVS 3.385	CN1CCC[CH]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
CACTVS 3.385	CN1CCC[C@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
ACDLabs 12.01	c1(F)c(F)cc(cc1CCc2cc(cc(n2)N)C)CCC3CCCN3C
OpenEye OEToolkits 2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CC[C@@H]3CCCN3C

Name:

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

ChEMBL:

CHEMBL4450896

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).