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BioLiP

PDB CCD ID: 8GJ
Number of entries in BioLiP: 2
Chemical formula: C18 H21 F N2 O6 S
InChI: InChI=1S/C18H21FN2O6S/c1-18(17(23)20-24,28(3,25)26)7-9-21-8-6-12(10-16(21)22)14-5-4-13(27-2)11-15(14)19/h4-6,8,10-11,24H,7,9H2,1-3H3,(H,20,23)/t18-/m1/s1
InChIKey: DNVUWHWBCMGQLU-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OC)(C(=O)NO)S(=O)(=O)C
ACDLabs 12.01C2(c1ccc(cc1F)OC)=CC(N(C=C2)CCC(C)(S(C)(=O)=O)C(NO)=O)=O
CACTVS 3.385COc1ccc(c(F)c1)C2=CC(=O)N(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)C=C2
OpenEye OEToolkits 2.0.6CC(CCN1C=CC(=CC1=O)c2ccc(cc2F)OC)(C(=O)NO)S(=O)(=O)C
CACTVS 3.385COc1ccc(c(F)c1)C2=CC(=O)N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)C=C2
Name:(2R)-4-[4-(2-fluoro-4-methoxyphenyl)-2-oxopyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
ChEMBL: CHEMBL2023402
ZINC: ZINC000072315409
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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