BioLiP

PDB

BioLiP

PDB CCD ID:

KKY

Number of entries in BioLiP:

Chemical formula:

C21 H28 F N3

InChI:

InChI=1S/C21H28FN3/c1-15-10-19(24-21(23)11-15)7-5-16-12-17(14-18(22)13-16)6-8-20-4-3-9-25(20)2/h10-14,20H,3-9H2,1-2H3,(H2,23,24)/t20-/m1/s1

InChIKey:

LLEZATCTDGWSJC-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@H]3CCCN3C
OpenEye OEToolkits 2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CCCN3C
CACTVS 3.385	CN1CCC[C@@H]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2
ACDLabs 12.01	c3(cc(CCC1N(CCC1)C)cc(CCc2cc(cc(N)n2)C)c3)F
CACTVS 3.385	CN1CCC[CH]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2

Name:

6-[2-(3-fluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

ChEMBL:

CHEMBL4521220

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).