BioLiP

PDB

BioLiP

PDB CCD ID:

6WX

Number of entries in BioLiP:

Chemical formula:

C23 H23 F N4 O4

InChI:

InChI=1S/C23H23FN4O4/c1-2-9-26-10-11-27(14-20(26)29)22(31)17-12-15(7-8-18(17)24)13-28-19-6-4-3-5-16(19)21(30)25-23(28)32/h3-8,12H,2,9-11,13-14H2,1H3,(H,25,30,32)

InChIKey:

JJDFDZDTXGPNIC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CCCN1CCN(CC1=O)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O
CACTVS 3.385	CCCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F

Name:

1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione

ZINC:

ZINC000584905071

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).