BioLiP

PDB

BioLiP

PDB CCD ID:

A1BH9

Number of entries in BioLiP:

Chemical formula:

C18 H17 N3 O4 S2

InChI:

InChI=1S/C18H17N3O4S2/c22-18(20-23)16-5-3-14(4-6-16)11-21(12-15-2-1-8-19-10-15)27(24,25)17-7-9-26-13-17/h1-10,13,23H,11-12H2,(H,20,22)

InChIKey:

PMNUORLLCSPXOC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(cnc1)CN(Cc2ccc(cc2)C(=O)NO)S(=O)(=O)c3ccsc3
ACDLabs 14.52	O=S(=O)(N(Cc1ccc(cc1)C(=O)NO)Cc1cccnc1)c1ccsc1
CACTVS 3.385	ONC(=O)c1ccc(CN(Cc2cccnc2)[S](=O)(=O)c3cscc3)cc1

Name:

N-hydroxy-4-({[(pyridin-3-yl)methyl](thiophene-3-sulfonyl)amino}methyl)benzamide

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).