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BioLiP

PDB CCD ID: XVR
Number of entries in BioLiP: 8
Chemical formula: C13 H20 O4
InChI: InChI=1S/C13H20O4/c1-3-13(2,16)11(14)7-5-4-6-10-8-9-12(15)17-10/h8-10,16H,3-7H2,1-2H3/t10-,13+/m0/s1
InChIKey: UOBYXVHBYDUQMN-GXFFZTMASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@](C)(C(=O)CCCC[C@H]1C=CC(=O)O1)O
CACTVS 3.385CC[C@@](C)(O)C(=O)CCCC[C@@H]1OC(=O)C=C1
OpenEye OEToolkits 2.0.7CCC(C)(C(=O)CCCCC1C=CC(=O)O1)O
CACTVS 3.385CC[C](C)(O)C(=O)CCCC[CH]1OC(=O)C=C1
ACDLabs 12.01O=C(CCCCC1OC(C=C1)=O)C(CC)(C)O
Name:(5S)-5-[(6R)-6-hydroxy-6-methyl-5-oxooctyl]furan-2(5H)-one
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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