BioLiP

PDB

BioLiP

PDB CCD ID:

KLA

Number of entries in BioLiP:

Chemical formula:

C20 H25 F2 N3

InChI:

InChI=1S/C20H25F2N3/c1-13-6-19(25-20(23)7-13)5-3-15-8-14(9-16(21)10-15)2-4-18-11-17(22)12-24-18/h6-10,17-18,24H,2-5,11-12H2,1H3,(H2,23,25)/t17-,18+/m0/s1

InChIKey:

PNHNZORGNQGMRR-ZWKOTPCHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3C[C@H](F)CN3)c2)c1
CACTVS 3.385	Cc1cc(N)nc(CCc2cc(F)cc(CC[CH]3C[CH](F)CN3)c2)c1
OpenEye OEToolkits 2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CC(CN3)F
OpenEye OEToolkits 2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@@H]3C[C@@H](CN3)F
ACDLabs 12.01	c1(N)nc(cc(c1)C)CCc2cc(cc(c2)F)CCC3CC(CN3)F

Name:

6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoropyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

ChEMBL:

CHEMBL4446153

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).