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BioLiP

PDB CCD ID: IV1
Number of entries in BioLiP: 1
Chemical formula: C32 H50 O4
InChI: InChI=1S/C32H50O4/c1-24-28(22-29(33)23-30(24)34)16-12-15-27-20-25(13-8-6-10-17-31(2,3)35)19-26(21-27)14-9-7-11-18-32(4,5)36/h12,15-16,19-21,29-30,33-36H,1,6-11,13-14,17-18,22-23H2,2-5H3/b15-12+,28-16-/t29-,30+/m1/s1
InChIKey: KAXCFKOQLQAHBM-UHLYCMHWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(O)CCCCCc1cc(CCCCCC(C)(C)O)cc(C=CC=C2C[CH](O)C[CH](O)C2=C)c1
OpenEye OEToolkits 2.0.7CC(C)(CCCCCc1cc(cc(c1)C=CC=C2CC(CC(C2=C)O)O)CCCCCC(C)(C)O)O
CACTVS 3.385CC(C)(O)CCCCCc1cc(CCCCCC(C)(C)O)cc(\C=C\C=C2\C[C@@H](O)C[C@H](O)C2=C)c1
OpenEye OEToolkits 2.0.7CC(C)(CCCCCc1cc(cc(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)-5-[(E)-3-[3,5-bis(6-methyl-6-oxidanyl-heptyl)phenyl]prop-2-enylidene]-4-methylidene-cyclohexane-1,3-diol
ChEMBL: CHEMBL5182683
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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