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BioLiP

PDB CCD ID: KJX
Number of entries in BioLiP: 1
Chemical formula: C27 H46 O3
InChI: InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1
InChIKey: BQMSKLCEWBSPPY-IKVTXIKFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C
CACTVS 3.385C[CH](CCCC(C)(C)O)[CH]1CC[CH]2[CH]3[CH](O)C=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
ACDLabs 12.01CC(C)(O)CCCC(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3O
OpenEye OEToolkits 2.0.7C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C
CACTVS 3.385C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Name:(2S,4aS,4bS,7R,8S,8aS,9R,10aR)-7-[(2R,3R)-7-hydroxy-3,7-dimethyloctan-2-yl]-4a,7,8-trimethyltetradecahydrophenanthrene-2,9-diol
ChEMBL: CHEMBL4788348
ZINC: ZINC000006036327
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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