BioLiP

PDB

BioLiP

PDB CCD ID:

4KB

Number of entries in BioLiP:

Chemical formula:

C16 H16 N2 O5 S

InChI:

InChI=1S/C16H16N2O5S/c17-24(22,23)13-3-1-10(2-4-13)16(21)18-6-5-11-7-14(19)15(20)8-12(11)9-18/h1-4,7-8,19-20H,5-6,9H2,(H2,17,22,23)

InChIKey:

IPKFBGPSWRSLEJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(ccc1C(=O)N2CCc3cc(c(cc3C2)O)O)S(=O)(=O)N
ACDLabs 12.01	c1c(c(cc3c1CN(C(c2ccc(cc2)S(=O)(N)=O)=O)CC3)O)O
CACTVS 3.385	N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3C2

Name:

4-[(6,7-dihydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]benzenesulfonamide

ChEMBL:

CHEMBL3613777

ZINC:

ZINC000263620563

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).