BioLiP

PDB

BioLiP

PDB CCD ID:

A1BHX

Number of entries in BioLiP:

Chemical formula:

C17 H21 N3 O4 S

InChI:

InChI=1S/C17H21N3O4S/c1-13(2)25(23,24)20(12-15-4-3-9-18-10-15)11-14-5-7-16(8-6-14)17(21)19-22/h3-10,13,22H,11-12H2,1-2H3,(H,19,21)

InChIKey:

OZRDXVNIVDGPHS-UHFFFAOYSA-N

SMILES:

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

Name:

N-hydroxy-4-({(propane-2-sulfonyl)[(pyridin-3-yl)methyl]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).