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BioLiP

PDB CCD ID: EIM
Number of entries in BioLiP: 1
Chemical formula: C28 H46 O4
InChI: InChI=1S/C28H46O4/c1-18(9-7-13-27(3,4)31)23-17-25(32-6)26-20(10-8-14-28(23,26)5)11-12-21-15-22(29)16-24(30)19(21)2/h11-12,18,22-26,29-31H,2,7-10,13-17H2,1,3-6H3/b20-11+,21-12-/t18-,22-,23-,24+,25+,26-,28-/m1/s1
InChIKey: MKYCMLKYANTZFR-GSVKQXOCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@H](CCCC(C)(C)O)[C@H]1C[C@@H]([C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OC
CACTVS 3.370CO[C@H]1C[C@H]([C@H](C)CCCC(C)(C)O)[C@@]2(C)CCC\C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)[C@H]12
CACTVS 3.370CO[CH]1C[CH]([CH](C)CCCC(C)(C)O)[C]2(C)CCCC(=CC=C3C[CH](O)C[CH](O)C3=C)[CH]12
ACDLabs 12.01OC3C(=C)/C(=C\C=C1/CCCC2(C(CC(OC)C12)C(C)CCCC(O)(C)C)C)CC(O)C3
OpenEye OEToolkits 1.7.0CC(CCCC(C)(C)O)C1CC(C2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OC
Name:(1R,3S,5Z)-5-[(2E)-2-[(1R,3S,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-3-methoxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
ZINC: ZINC000095920576
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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