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BioLiP

PDB CCD ID: OVA
Number of entries in BioLiP: 4
Chemical formula: C16 H26 O5
InChI: InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13-,14-,15+,16-/m1/s1
InChIKey: UOXVFQCRPDLSFN-DGXTUMSLSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C2C(OC)C(O)(C1(OC1C/C=C(/C)C)C)C(O)(C)CC2
OpenEye OEToolkits 1.5.0CC(=CC[C@@H]1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C@@]2(C)O)OC)O)C
OpenEye OEToolkits 1.5.0CC(=CCC1C(O1)(C)C2(C(C(=O)CCC2(C)O)OC)O)C
CACTVS 3.341CO[CH]1C(=O)CC[C](C)(O)[C]1(O)[C]2(C)O[CH]2CC=C(C)C
CACTVS 3.341CO[C@@H]1C(=O)CC[C@@](C)(O)[C@@]1(O)[C@@]2(C)O[C@@H]2CC=C(C)C
Name:3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[2-METHYL-3-(3-METHYL-BUT-2-ENYL) -OXIRANYL]-CYCLOHEXANONE;
OVALICIN
DrugBank: DB04324
ZINC: ZINC000012504299
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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