BioLiP

PDB

BioLiP

PDB CCD ID:

88M

Number of entries in BioLiP:

Chemical formula:

C22 H24 F2 N2 O5 S

InChI:

InChI=1S/C22H24F2N2O5S/c1-4-30-21-12-22(27)26(3)13-17(21)16-11-15(25-32(28,29)5-2)7-9-19(16)31-20-8-6-14(23)10-18(20)24/h6-13,25,28-29H,4-5H2,1-3H3

InChIKey:

JZIKIYOQVHKWKM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOC1=CC(=O)N(C=C1c2cc(ccc2Oc3ccc(cc3F)F)NS(CC)(O)O)C
CACTVS 3.385	CCOC1=CC(=O)N(C)C=C1c2cc(N[S](O)(O)CC)ccc2Oc3ccc(F)cc3F
ACDLabs 12.01	c1cc(c(cc1NS(CC)(O)O)C2=CN(C(C=C2OCC)=O)C)Oc3ccc(cc3F)F

Name:

5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one

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).