BioLiP

PDB

BioLiP

PDB CCD ID:

A1AHE

Number of entries in BioLiP:

Chemical formula:

C22 H18 F2 N4 O5 S

InChI:

InChI=1S/C22H18F2N4O5S/c1-12-15-6-5-14(32-21-17(23)4-3-8-27-21)11-18(15)33-22(29)16(12)10-13-7-9-26-20(19(13)24)28-34(30,31)25-2/h3-9,11,25H,10H2,1-2H3,(H,26,28)

InChIKey:

YQSZJOABXRROQR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CNS(=O)(=O)Nc1nccc(CC2=C(C)c3ccc(cc3OC2=O)Oc2ncccc2F)c1F
OpenEye OEToolkits 2.0.7	CC1=C(C(=O)Oc2c1ccc(c2)Oc3c(cccn3)F)Cc4ccnc(c4F)NS(=O)(=O)NC
CACTVS 3.385	CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccc4F)cc3OC2=O)c1F

Name:

N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide

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).