BioLiP

PDB

BioLiP

PDB CCD ID:

EG2

Number of entries in BioLiP:

Chemical formula:

C13 H21 N3 O5 S

InChI:

InChI=1S/C13H21N3O5S/c14-5-7-20-9-10-21-8-6-16-13(17)11-1-3-12(4-2-11)22(15,18)19/h1-4H,5-10,14H2,(H,16,17)(H2,15,18,19)

InChIKey:

QGGYVKRXFQLYQD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(N)c1ccc(C(=O)NCCOCCOCCN)cc1
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(=O)NCCOCCOCCN)S(=O)(=O)N
CACTVS 3.341	NCCOCCOCCNC(=O)c1ccc(cc1)[S](N)(=O)=O

Name:

AMINODI(ETHYLOXY)ETHYLAMINOCARBONYLBENZENESULFONAMIDE

DrugBank:

DB02535

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).