BioLiP

PDB

BioLiP

PDB CCD ID:

YD2

Number of entries in BioLiP:

Chemical formula:

C23 H19 F N2 O5

InChI:

InChI=1S/C23H19FN2O5/c1-12-10-16-17(11-15(12)21(29)20-18(27)4-3-5-19(20)28)25(2)23(31)26(22(16)30)14-8-6-13(24)7-9-14/h6-11,27H,3-5H2,1-2H3

InChIKey:

UTZSWCGZCJFBSU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc2c(cc1C(=O)C3=C(CCCC3=O)O)N(C(=O)N(C2=O)c4ccc(cc4)F)C
CACTVS 3.385	CN1C(=O)N(C(=O)c2cc(C)c(cc12)C(=O)C3=C(O)CCCC3=O)c4ccc(F)cc4

Name:

3-(4-fluorophenyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione

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).