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BioLiP

PDB CCD ID: IV5
Number of entries in BioLiP: 1
Chemical formula: C32 H50 O4
InChI: InChI=1S/C32H50O4/c1-24-27(22-29(33)23-30(24)34)18-17-26(15-9-7-11-20-32(4,5)36)28-16-12-14-25(21-28)13-8-6-10-19-31(2,3)35/h12,14,16-18,21,29-30,33-36H,1,6-11,13,15,19-20,22-23H2,2-5H3/b26-17+,27-18-/t29-,30+/m1/s1
InChIKey: SQUUCPJJDWEFCT-WWCFBHCMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(O)CCCCCc1cccc(c1)C(/CCCCCC(C)(C)O)=C/C=C2/C[C@@H](O)C[C@H](O)C2=C
OpenEye OEToolkits 2.0.7CC(C)(CCCCCc1cccc(c1)C(=CC=C2CC(CC(C2=C)O)O)CCCCCC(C)(C)O)O
CACTVS 3.385CC(C)(O)CCCCCc1cccc(c1)C(CCCCCC(C)(C)O)=CC=C2C[CH](O)C[CH](O)C2=C
OpenEye OEToolkits 2.0.7CC(C)(CCCCCc1cccc(c1)/C(=C/C=C\2/C[C@H](C[C@@H](C2=C)O)O)/CCCCCC(C)(C)O)O
Name:(1R,3S,5Z)-4-methylidene-5-[(E)-9-methyl-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]-9-oxidanyl-dec-2-enylidene]cyclohexane-1,3-diol
ChEMBL: CHEMBL5175578
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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