BioLiP

PDB

BioLiP

PDB CCD ID:

1T2

Number of entries in BioLiP:

Chemical formula:

C17 H12 Cl N O6 S

InChI:

InChI=1S/C17H12ClNO6S/c1-26(23,24)11-5-2-9(3-6-11)16(20)19-14-12-8-10(18)4-7-13(12)25-15(14)17(21)22/h2-8H,1H3,(H,19,20)(H,21,22)

InChIKey:

CTIKDWINEZJFSB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)c1ccc(cc1)C(=O)Nc2c(oc3ccc(Cl)cc23)C(O)=O
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1ccc(cc1)C(=O)Nc2c3cc(ccc3oc2C(=O)O)Cl

Name:

5-chloranyl-3-[(4-methylsulfonylphenyl)carbonylamino]-1-benzofuran-2-carboxylic 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).