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BioLiP

PDB CCD ID: 9YK
Number of entries in BioLiP: 4
Chemical formula: C21 H26 N2 O6 S
InChI: InChI=1S/C21H26N2O6S/c1-30-18-8-3-2-5-15(18)11-22(13-19(25)26)9-10-23(14-20(27)28)12-16-6-4-7-17(24)21(16)29/h2-8,24,29H,9-14H2,1H3,(H,25,26)(H,27,28)
InChIKey: CCWNBVUPGJNFLR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CSc1ccccc1CN(CCN(Cc2cccc(c2O)O)CC(=O)O)CC(=O)O
CACTVS 3.385CSc1ccccc1CN(CCN(CC(O)=O)Cc2cccc(O)c2O)CC(O)=O
Name:2-[2-[[2,3-bis(oxidanyl)phenyl]methyl-(2-hydroxy-2-oxoethyl)amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid
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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