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BioLiP Library

PDB CCD ID: 8LI
Number of entries in BioLiP: 0
Chemical formula: C9 H11 N O4 S
InChI: InChI=1S/C9H11NO4S/c1-4(2)3-5(11)7-10-6(9(13)15)8(12)14-7/h4,13,15H,3H2,1-2H3/b9-6-
InChIKey: FLVNOAQHCBMATF-TWGQIWQCSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1OC(=N\C1=C(/S)O)C(=O)CC(C)C
CACTVS 3.352CC(C)CC(=O)C1=N\C(=C(O)/S)C(=O)O1
OpenEye OEToolkits 1.6.1CC(C)CC(=O)C1=N/C(=C(/O)\S)/C(=O)O1
CACTVS 3.352
OpenEye OEToolkits 1.6.1		CC(C)CC(=O)C1=NC(=C(O)S)C(=O)O1
Name:(4Z)-4-[hydroxy(sulfanyl)methylidene]-2-(3-methylbutanoyl)-1,3-oxazol-5(4H)-one
ZINC: ZINC000103530168
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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