BioLiP

PDB

BioLiP

PDB CCD ID:

6ZU

Number of entries in BioLiP:

Chemical formula:

C18 H16 O5 S

InChI:

InChI=1S/C18H16O5S/c1-12-15-9-8-14(23-24(2,20)21)11-17(15)22-18(19)16(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3

InChIKey:

FNVRQJZWEFVUOH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=C(Cc2ccccc2)C(=O)Oc3cc(O[S](C)(=O)=O)ccc13
OpenEye OEToolkits 2.0.5	CC1=C(C(=O)Oc2c1ccc(c2)OS(=O)(=O)C)Cc3ccccc3
ACDLabs 12.01	c23OC(=O)C(Cc1ccccc1)=C(C)c2ccc(c3)OS(C)(=O)=O

Name:

3-benzyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl methanesulfonate

ChEMBL:

CHEMBL4072973

ZINC:

ZINC000003131800

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).