BioLiP

PDB

BioLiP

PDB CCD ID:

A1BH8

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O4 S

InChI:

InChI=1S/C16H19N3O4S/c1-2-24(22,23)19(12-14-4-3-9-17-10-14)11-13-5-7-15(8-6-13)16(20)18-21/h3-10,21H,2,11-12H2,1H3,(H,18,20)

InChIKey:

GABRQLARJXNUJD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[S](=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2
ACDLabs 14.52	ONC(=O)c1ccc(cc1)CN(Cc1cccnc1)S(=O)(=O)CC
OpenEye OEToolkits 3.1.0.0	CCS(=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2

Name:

4-({(ethanesulfonyl)[(pyridin-3-yl)methyl]amino}methyl)-N-hydroxybenzamide

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).