BioLiP

PDB

BioLiP

PDB CCD ID:

UU8

Number of entries in BioLiP:

Chemical formula:

C24 H16 F N3 O5 S

InChI:

InChI=1S/C24H16FN3O5S/c1-15-7-5-6-10-20(15)33-21-12-19(18(25)11-16(21)14-26)28-23(29)13-22(27-24(28)30)34(31,32)17-8-3-2-4-9-17/h2-13H,1H3,(H,27,30)

InChIKey:

UEXYFUXKLNKXPX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccccc1Oc2cc(c(cc2C#N)F)N3C(=O)C=C(NC3=O)S(=O)(=O)c4ccccc4
CACTVS 3.385	Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)[S](=O)(=O)c4ccccc4)c(F)cc2C#N

Name:

4-[2,4-bis(oxidanylidene)-6-(phenylsulfonyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile;
4-[2,4-bis(oxidanylidene)-6-(phenylsulfonyl)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile

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).