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BioLiP

PDB CCD ID: B2S
Number of entries in BioLiP: 2
Chemical formula: C15 H20 O6
InChI: InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9+,11-,12-,13-,14-,15+/m1/s1
InChIKey: LINOMUASTDIRTM-BGQOOYBISA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1=C[C@@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O
CACTVS 3.341CC1=C[CH]2O[CH]3[CH](O)C[C](C)([C]34CO4)[C]2(CO)[CH](O)C1=O
ACDLabs 10.04O=C4C(=CC3OC2C1(OC1)C(CC2O)(C3(CO)C4O)C)C
OpenEye OEToolkits 1.5.0CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO
OpenEye OEToolkits 1.5.0CC1=C[C@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO
Name:(3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one
ZINC: ZINC000036378881
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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