BioLiP

PDB

BioLiP

PDB CCD ID:

EF3

Number of entries in BioLiP:

Chemical formula:

C23 H27 F3 N6 O

InChI:

InChI=1S/C23H27F3N6O/c1-30-7-9-32(10-8-30)6-3-11-33-21-5-4-16(12-17(21)23(24,25)26)18-13-20-22(19(14-27)29-18)28-15-31(20)2/h4-5,12-15,27H,3,6-11H2,1-2H3/b27-14+

InChIKey:

MZJARPQAOGJEES-MZJWZYIUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	[H]/N=C/c1c2c(cc(n1)c3ccc(c(c3)C(F)(F)F)OCCCN4CCN(CC4)C)n(cn2)C
CACTVS 3.370	CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cc4n(C)cnc4c(C=N)n3)CC1
ACDLabs 12.01	FC(F)(F)c4cc(c1nc(C=[N@H])c2ncn(c2c1)C)ccc4OCCCN3CCN(CC3)C
OpenEye OEToolkits 1.7.0	Cn1cnc2c1cc(nc2C=N)c3ccc(c(c3)C(F)(F)F)OCCCN4CCN(CC4)C

Name:

(E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4-yl)methanimine

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).