BioLiP

PDB

BioLiP

PDB CCD ID:

FG5

Number of entries in BioLiP:

Chemical formula:

C20 H18 N2 O6 S

InChI:

InChI=1S/C20H18N2O6S/c1-27-16-6-7-17-14(9-16)8-15(22(17)12-19(23)24)11-21-29(25,26)20-10-13-4-2-3-5-18(13)28-20/h2-10,21H,11-12H2,1H3,(H,23,24)

InChIKey:

WZHKFPDZEVEAJG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	COc1ccc2n(CC(O)=O)c(CN[S](=O)(=O)c3oc4ccccc4c3)cc2c1
OpenEye OEToolkits 1.7.0	COc1ccc2c(c1)cc(n2CC(=O)O)CNS(=O)(=O)c3cc4ccccc4o3
ACDLabs 11.02	O=C(O)Cn1c4ccc(OC)cc4cc1CNS(=O)(=O)c3oc2ccccc2c3

Name:

(2-{[(1-benzofuran-2-ylsulfonyl)amino]methyl}-5-methoxy-1H-indol-1-yl)acetic acid

ZINC:

ZINC000058633685

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).