BioLiP

PDB

BioLiP

PDB CCD ID:

KND

Number of entries in BioLiP:

Chemical formula:

C21 H27 F2 N3 O

InChI:

InChI=1S/C21H27F2N3O/c1-14-9-17(25-20(24)10-14)5-4-16-11-15(12-19(22)21(16)23)3-6-18-13-27-8-7-26(18)2/h9-12,18H,3-8,13H2,1-2H3,(H2,24,25)/t18-/m0/s1

InChIKey:

WLROZYRNCCIRPN-SFHVURJKSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c(c(F)c(cc1CCC2COCCN2C)CCc3cc(cc(n3)N)C)F
OpenEye OEToolkits 2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCC3COCCN3C
OpenEye OEToolkits 2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CC[C@H]3COCCN3C
CACTVS 3.385	CN1CCOC[CH]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
CACTVS 3.385	CN1CCOC[C@@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2

Name:

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

ChEMBL:

CHEMBL4547754

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).