BioLiP

PDB

BioLiP

PDB CCD ID:

JK4

Number of entries in BioLiP:

Chemical formula:

C21 H26 F4 N4 O

InChI:

InChI=1S/C21H26F4N4O/c1-13-7-15(29-19(26)8-13)9-14-10-28-11-18(14)30-6-5-27-12-21(24,25)16-3-2-4-17(22)20(16)23/h2-4,7-8,14,18,27-28H,5-6,9-12H2,1H3,(H2,26,29)/t14-,18+/m1/s1

InChIKey:

SGDIVHJKRFAKAS-KDOFPFPSSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3cccc(F)c3F)c1
ACDLabs 12.01	Fc1cccc(c1F)C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
OpenEye OEToolkits 1.7.2	Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cccc(c3F)F)(F)F
OpenEye OEToolkits 1.7.2	Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3cccc(c3F)F)(F)F
CACTVS 3.370	Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3cccc(F)c3F)c1

Name:

6-{[(3R,4R)-4-(2-{[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

ChEMBL:

CHEMBL1824859

ZINC:

ZINC000072180060

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).