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BioLiP

PDB CCD ID: EG2
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N)c1ccc(C(=O)NCCOCCOCCN)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NCCOCCOCCN)S(=O)(=O)N
CACTVS 3.341NCCOCCOCCNC(=O)c1ccc(cc1)[S](N)(=O)=O
Name:AMINODI(ETHYLOXY)ETHYLAMINOCARBONYLBENZENESULFONAMIDE
DrugBank: DB02535
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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