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BioLiP

PDB CCD ID: ZYD
Number of entries in BioLiP: 1
Chemical formula: C27 H44 O3
InChI: InChI=1S/C27H44O3/c1-20-22(18-23(28)19-25(20)29)13-12-21-10-8-16-27(17-9-11-24(21)27)15-7-5-4-6-14-26(2,3)30/h12-13,23-25,28-30H,1,4-11,14-19H2,2-3H3/b21-12+,22-13-/t23-,24+,25+,27-/m1/s1
InChIKey: FJGYNKGWOKETAA-AXVRRUDCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)(O)CCCCCC[C@@]12CCC[C@H]1C(/CCC2)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
ACDLabs 12.01OC3C(=C)\C(=C/C=C1\CCCC2(CCCCCCC(O)(C)C)CCCC12)CC(O)C3
OpenEye OEToolkits 1.7.0CC(C)(CCCCCCC12CCCC1C(=CC=C3CC(CC(C3=C)O)O)CCC2)O
OpenEye OEToolkits 1.7.0CC(C)(CCCCCC[C@@]12CCC[C@H]1/C(=C/C=C\3/C[C@H](C[C@@H](C3=C)O)O)/CCC2)O
CACTVS 3.370CC(C)(O)CCCCCC[C]12CCC[CH]1C(CCC2)=CC=C3C[CH](O)C[CH](O)C3=C
Name:(1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
ZINC: ZINC000095920986
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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