BioLiP

PDB

BioLiP

PDB CCD ID:

JT5

Number of entries in BioLiP:

Chemical formula:

C16 H18 N2 O5 S

InChI:

InChI=1S/C16H18N2O5S/c19-11-10-18(12-16(20)17-21)24(22,23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,19,21H,10-12H2,(H,17,20)

InChIKey:

QQDWEVONJRXVDB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OCCN(CC(=O)NO)[S](=O)(=O)c1ccc(cc1)c2ccccc2
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N(CCO)CC(=O)NO
ACDLabs 10.04	O=C(NO)CN(CCO)S(=O)(=O)c2ccc(c1ccccc1)cc2

Name:

N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide

ChEMBL:

CHEMBL1233772

DrugBank:

DB08029

ZINC:

ZINC000053683340

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).