BioLiP

PDB

BioLiP

PDB CCD ID:

0SZ

Number of entries in BioLiP:

Chemical formula:

C16 H15 N O4 S

InChI:

InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)

InChIKey:

ZGVIUMKHTXKKOX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3)C(=O)O
ACDLabs 12.01	O=C(O)c1cc(ccc1)S(=O)(=O)N3Cc2c(cccc2)CC3

Name:

3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid

ChEMBL:

CHEMBL1566492

ZINC:

ZINC000000106367

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).