BioLiP

PDB

BioLiP

PDB CCD ID:

W4A

Number of entries in BioLiP:

Chemical formula:

C18 H20 F3 N3 O2

InChI:

InChI=1S/C18H20F3N3O2/c1-12-3-6-16(26-12)17(25)22-14-11-13(18(19,20)21)4-5-15(14)24-9-7-23(2)8-10-24/h3-6,11H,7-10H2,1-2H3,(H,22,25)

InChIKey:

STWLHUZLPCVTAS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)c2ccc(cc2NC(=O)c3oc(C)cc3)C(F)(F)F
OpenEye OEToolkits 2.0.6	Cc1ccc(o1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)C(F)(F)F

Name:

5-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide

ZINC:

ZINC000009616921

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).