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BioLiP

PDB CCD ID: 7E0
Number of entries in BioLiP: 1
Chemical formula: C15 H22 O2
InChI: InChI=1S/C15H22O2/c1-10-4-6-13(2)12(8-10)17-11-5-7-14(13,3)15(11)9-16-15/h8,11-12H,4-7,9H2,1-3H3/t11-,12-,13+,14-,15+/m1/s1
InChIKey: LZAJKCZTKKKZNT-QMIVOQANSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=C[C@@H]2[C@](CC1)([C@]3(CC[C@H]([C@@]34CO4)O2)C)C
CACTVS 3.385CC1=C[CH]2O[CH]3CC[C](C)([C]2(C)CC1)[C]34CO4
ACDLabs 12.01CC1=CC2OC3CCC(C2(CC1)C)(C34CO4)C
OpenEye OEToolkits 2.0.6CC1=CC2C(CC1)(C3(CCC(C34CO4)O2)C)C
CACTVS 3.385CC1=C[C@H]2O[C@@H]3CC[C@](C)([C@@]2(C)CC1)[C@]34CO4
Name:trichothecene;
(11beta)-12,13-epoxytrichothec-9-ene
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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