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BioLiP

PDB CCD ID: RFN
Number of entries in BioLiP: 1
Chemical formula: C17 H20 N2 O5 S
InChI: InChI=1S/C17H20N2O5S/c1-17(16(21)18-22,25(2,23)24)9-11-19-10-8-14(12-15(19)20)13-6-4-3-5-7-13/h3-8,10,12,22H,9,11H2,1-2H3,(H,18,21)/t17-/m1/s1
InChIKey: NFQOWMXNJNMRTA-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(C(C(=O)NO)(CCN1C=CC(=CC1=O)c2ccccc2)C)C
OpenEye OEToolkits 1.7.2C[C@@](CCN1C=CC(=CC1=O)c2ccccc2)(C(=O)NO)S(=O)(=O)C
CACTVS 3.370C[C](CCN1C=CC(=CC1=O)c2ccccc2)(C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 1.7.2CC(CCN1C=CC(=CC1=O)c2ccccc2)(C(=O)NO)S(=O)(=O)C
CACTVS 3.370C[C@@](CCN1C=CC(=CC1=O)c2ccccc2)(C(=O)NO)[S](C)(=O)=O
Name:(2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-(2-oxo-4-phenylpyridin-1(2H)-yl)butanamide
ChEMBL: CHEMBL2023131
ZINC: ZINC000084618991
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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