BioLiP

PDB

BioLiP

PDB CCD ID:

A1AET

Number of entries in BioLiP:

Chemical formula:

C17 H10 F N O7 S

InChI:

InChI=1S/C17H10FNO7S/c18-27(24,25)12-6-10(5-11(7-12)16(21)22)15(20)19-13-8-9-3-1-2-4-14(9)26-17(13)23/h1-8H,(H,19,20)(H,21,22)

InChIKey:

ZLPZLUGTNNAOMA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cc(cc(c1)[S](F)(=O)=O)C(=O)NC2=Cc3ccccc3OC2=O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C=C(C(=O)O2)NC(=O)c3cc(cc(c3)S(=O)(=O)F)C(=O)O
ACDLabs 12.01	O=C(O)c1cc(cc(c1)S(F)(=O)=O)C(=O)NC1=Cc2ccccc2OC1=O

Name:

3-(fluorosulfonyl)-5-[(2-oxo-2H-1-benzopyran-3-yl)carbamoyl]benzoic acid

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).