BioLiP

PDB

BioLiP

PDB CCD ID:

93N

Number of entries in BioLiP:

Chemical formula:

C21 H23 F3 N4 O

InChI:

InChI=1S/C21H23F3N4O/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/h2,4-7,14H,3,8-13H2,1H3

InChIKey:

CWICZCHZPOSFKO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CN1CCN(CC1)CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N
CACTVS 3.370	CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N)CC1
ACDLabs 12.01	N#Cc1nc(ccc1)c3ccc(OCCCN2CCN(CC2)C)c(c3)C(F)(F)F

Name:

6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile

ChEMBL:

CHEMBL1209147

ZINC:

ZINC000058602953

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).