BioLiP

PDB

BioLiP

PDB CCD ID:

8F3

Number of entries in BioLiP:

Chemical formula:

C22 H20 N2 O5 S

InChI:

InChI=1S/C22H20N2O5S/c23-30(28,29)17-8-6-15(7-9-17)22(27)24-11-10-16-12-19(25)20(26)13-18(16)21(24)14-4-2-1-3-5-14/h1-9,12-13,21,25-26H,10-11H2,(H2,23,28,29)/t21-/m0/s1

InChIKey:

UBKCMPKCMMEDIG-NRFANRHFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3[CH]2c4ccccc4
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C2c3cc(c(cc3CCN2C(=O)c4ccc(cc4)S(=O)(=O)N)O)O
OpenEye OEToolkits 2.0.6	c1ccc(cc1)[C@H]2c3cc(c(cc3CCN2C(=O)c4ccc(cc4)S(=O)(=O)N)O)O
CACTVS 3.385	N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3[C@@H]2c4ccccc4

Name:

4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide

ChEMBL:

CHEMBL4095957

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).