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BioLiP Library

PDB CCD ID: 6LM
Number of entries in BioLiP: 2
Chemical formula: C15 H22 O5
InChI: InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-5,10,19H,6-9H2,1-3H3,(H,17,18)/b5-4+/t10-,13-,14-,15+/m1/s1
InChIKey: GUHARHDZDIMRCB-UXXKCKHWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](CC(O)=O)\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2
OpenEye OEToolkits 2.0.4CC(CC(=O)O)C=CC1(C2(CC(=O)CC1(OC2)C)C)O
OpenEye OEToolkits 2.0.4C[C@@H](CC(=O)O)/C=C/[C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O
CACTVS 3.385C[CH](CC(O)=O)C=C[C]1(O)[C]2(C)CO[C]1(C)CC(=O)C2
ACDLabs 12.01C12(COC(C)(C1([C@H]=CC(C)CC(O)=O)O)CC(C2)=O)C
Name:(3S,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpent-4-enoic acid
ZINC: ZINC000584904706
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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