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BioLiP

PDB CCD ID: 9K0
Number of entries in BioLiP: 1
Chemical formula: C26 H38 O3
InChI: InChI=1S/C26H38O3/c1-5-21(27)11-8-17(2)22-12-13-23-20(7-6-14-26(22,23)4)10-9-19-15-24(28)18(3)25(29)16-19/h5,9-10,17,22-25,28-29H,1,3,6-8,11-16H2,2,4H3/b20-10+/t17-,22-,23+,24-,25-,26-/m1/s1
InChIKey: XVGVVMUDYCUDFM-VMKNJNNYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CCC(=O)C=C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
CACTVS 3.385C[C@H](CCC(=O)C=C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C/3C[C@@H](O)C(=C)[C@H](O)C/3
OpenEye OEToolkits 2.0.6CC(CCC(=O)C=C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C
ACDLabs 12.01O=C(\C=C)CCC(C)C1CCC2C1(CCCC2=[C@H][C@H]=C3CC(C(\C(C3)O)=C)O)C
OpenEye OEToolkits 2.0.6C[C@H](CCC(=O)C=C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C
Name:(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hept-1-en-3-one
ChEMBL: CHEMBL4176277
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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