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BioLiP

PDB CCD ID: EUY
Number of entries in BioLiP: 2
Chemical formula: C19 H21 N5 O5 S
InChI: InChI=1S/C19H21N5O5S/c1-19(18(26)22-27,30(2,28)29)8-12-23-11-7-15(13-17(23)25)14-3-5-16(6-4-14)24-20-9-10-21-24/h3-7,9-11,13,27H,8,12H2,1-2H3,(H,22,26)/t19-/m1/s1
InChIKey: QSXIGYJNQBFDCD-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)S(=O)(=O)C
OpenEye OEToolkits 2.0.6CC(CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)S(=O)(=O)C
CACTVS 3.385C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)[S](C)(=O)=O
CACTVS 3.385C[C](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)[S](C)(=O)=O
ACDLabs 12.01C3(C=C(c1ccc(cc1)n2nccn2)C=CN3CCC(C)(S(C)(=O)=O)C(NO)=O)=O
Name:(2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{2-oxo-4-[4-(2H-1,2,3-triazol-2-yl)phenyl]pyridin-1(2H)-yl}butanamide
ChEMBL: CHEMBL2023524
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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