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BioLiP Library

PDB CCD ID: 9YH
Number of entries in BioLiP: 8
Chemical formula: C22 H28 N2 O6 S
InChI: InChI=1S/C22H28N2O6S/c1-30-18-8-5-7-17(22(18)29)13-24(15-21(27)28)11-10-23(14-20(25)26)12-16-6-3-4-9-19(16)31-2/h3-9,29H,10-15H2,1-2H3,(H,25,26)(H,27,28)
InChIKey: WFZIZUYYKZMMKQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cccc(c1O)CN(CCN(Cc2ccccc2SC)CC(=O)O)CC(=O)O
CACTVS 3.385COc1cccc(CN(CCN(CC(O)=O)Cc2ccccc2SC)CC(O)=O)c1O
Name:2-[2-[2-hydroxy-2-oxoethyl-[(3-methoxy-2-oxidanyl-phenyl)methyl]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)(download the PDF file).
  • 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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