BioLiP

PDB

BioLiP

PDB CCD ID:

NGH

Number of entries in BioLiP:

Chemical formula:

C13 H20 N2 O5 S

InChI:

InChI=1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)

InChIKey:

JIRXORZYIXSWOB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)C[N@](CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC
CACTVS 3.341	COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)CC(=O)NO
ACDLabs 10.04	O=C(NO)CN(S(=O)(=O)c1ccc(OC)cc1)CC(C)C
OpenEye OEToolkits 1.5.0	CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC

Name:

N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID

ChEMBL:

CHEMBL311932

DrugBank:

DB08271

ZINC:

ZINC000003818629

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).