BioLiP

PDB

BioLiP

PDB CCD ID:

935

Number of entries in BioLiP:

Chemical formula:

C21 H25 F3 N4 O

InChI:

InChI=1S/C21H25F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14-15,25H,3,8-13H2,1H3/b25-15+

InChIKey:

BNDJQLLXZUKTHM-MFKUBSTISA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c3cc(c1nc(C=[N@H])ccc1)ccc3OCCCN2CCN(CC2)C
OpenEye OEToolkits 1.7.0	CN1CCN(CC1)CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C=N
OpenEye OEToolkits 1.7.0	[H]/N=C/c1cccc(n1)c2ccc(c(c2)C(F)(F)F)OCCCN3CCN(CC3)C
CACTVS 3.370	CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(C=N)n3)CC1

Name:

(E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-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).