BioLiP

PDB

BioLiP

PDB CCD ID:

N7D

Number of entries in BioLiP:

Chemical formula:

C11 H17 N3 O4 S

InChI:

InChI=1S/C11H17N3O4S/c12-19(17,18)10-5-3-4-9(8-10)14-11(16)13-6-1-2-7-15/h3-5,8,15H,1-2,6-7H2,(H2,12,17,18)(H2,13,14,16)

InChIKey:

VHNLDERZDZTERH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OCCCCNC(Nc1cc(ccc1)S(=O)(=O)N)=O
CACTVS 3.385	N[S](=O)(=O)c1cccc(NC(=O)NCCCCO)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S(=O)(=O)N)NC(=O)NCCCCO

Name:

3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide

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).