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BioLiP

PDB CCD ID: ZS9
Number of entries in BioLiP: 3
Chemical formula: C15 H20 O2
InChI: InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h10-14H,1-2,4-7H2,3H3/t10-,11-,12+,13-,14+/m0/s1
InChIKey: UJADCNYXDHHISU-PDWCTOEPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C2CCC(=C)C3CCC(=C)C3C2OC1=O
CACTVS 3.385C[CH]1[CH]2CCC(=C)[CH]3CCC(=C)[CH]3[CH]2OC1=O
CACTVS 3.385
OpenEye OEToolkits 2.0.7		C[C@H]1[C@H]2CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@@H]2OC1=O
ACDLabs 12.01C=C1CCC2C(C)C(=O)OC2C2C1CCC2=C
Name:dehydrocostus lactone, bound form
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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