BioLiP

PDB

BioLiP

PDB CCD ID:

4KC

Number of entries in BioLiP:

Chemical formula:

C16 H16 N2 O3 S

InChI:

InChI=1S/C16H16N2O3S/c17-22(20,21)15-7-5-13(6-8-15)16(19)18-10-9-12-3-1-2-4-14(12)11-18/h1-8H,9-11H2,(H2,17,20,21)

InChIKey:

FNPLXMFGUKXYIB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)CCN(C2)C(=O)c3ccc(cc3)S(=O)(=O)N
CACTVS 3.385	N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3ccccc3C2
ACDLabs 12.01	c1cccc3c1CN(C(c2ccc(cc2)S(=O)(=O)N)=O)CC3

Name:

4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)benzenesulfonamide

ChEMBL:

CHEMBL3613780

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).