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BioLiP

PDB CCD ID: EG3
Number of entries in BioLiP: 1
Chemical formula: C22 H30 N4 O6 S
InChI: InChI=1S/C22H30N4O6S/c23-20(16-17-4-2-1-3-5-17)22(28)26-11-13-32-15-14-31-12-10-25-21(27)18-6-8-19(9-7-18)33(24,29)30/h1-9,20H,10-16,23H2,(H,25,27)(H,26,28)(H2,24,29,30)/t20-/m0/s1
InChIKey: QNZDHHNWUXIYOH-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N)N
CACTVS 3.341N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)[S](N)(=O)=O
ACDLabs 10.04O=S(=O)(N)c1ccc(cc1)C(=O)NCCOCCOCCNC(=O)C(N)Cc2ccccc2
CACTVS 3.341N[CH](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N)N
Name:PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE
ChEMBL: CHEMBL1160965
DrugBank: DB07710
ZINC: ZINC000053293458
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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