BioLiP

PDB

BioLiP

PDB CCD ID:

94Z

Number of entries in BioLiP:

Chemical formula:

C21 H23 F N4 O3

InChI:

InChI=1S/C21H23FN4O3/c22-16-4-6-18(7-5-16)25-10-12-26(13-11-25)20(28)9-8-19(27)24-17-3-1-2-15(14-17)21(23)29/h1-7,14H,8-13H2,(H2,23,29)(H,24,27)

InChIKey:

XOGWZMUISDMZAY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)NC(=O)CCC(=O)N2CCN(CC2)c3ccc(cc3)F)C(=O)N
CACTVS 3.385	NC(=O)c1cccc(NC(=O)CCC(=O)N2CCN(CC2)c3ccc(F)cc3)c1

Name:

3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-butanoyl]amino]benzamide

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).