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BioLiP

PDB CCD ID: 13T
Number of entries in BioLiP: 1
Chemical formula: C32 H50 O10
InChI: InChI=1S/C32H50O10/c1-10-11-17(3)30-32(8,42-30)29(38)22-15-41-31(39)27(37)28(40-9)21(7)26(36)20(6)24(34)19(5)14-18(4)23(33)13-12-16(2)25(22)35/h10-11,14,16-18,20-22,24,27-30,34,37-38H,12-13,15H2,1-9H3/b11-10-,19-14+/t16-,17+,18+,20-,21-,22+,24+,27-,28+,29+,30-,32-/m1/s1
InChIKey: YTOSLGBJMGPGPA-AYJAMTIUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C\C=C/[C@H](C)[C@@H]1[C@@](O1)(C)[C@H]([C@H]2COC(=O)[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H](/C(=C/[C@@H](C(=O)CC[C@H](C2=O)C)C)/C)O)C)C)OC)O)O
CACTVS 3.341CO[CH]1[CH](C)C(=O)[CH](C)[CH](O)C(=C[CH](C)C(=O)CC[CH](C)C(=O)[CH](COC(=O)[CH]1O)[CH](O)[C]2(C)O[CH]2[CH](C)C=CC)C
OpenEye OEToolkits 1.5.0CC=CC(C)C1C(O1)(C)C(C2COC(=O)C(C(C(C(=O)C(C(C(=CC(C(=O)CCC(C2=O)C)C)C)O)C)C)OC)O)O
CACTVS 3.341CO[C@H]1[C@H](C)C(=O)[C@H](C)[C@@H](O)\C(=C\[C@H](C)C(=O)CC[C@@H](C)C(=O)[C@H](COC(=O)[C@@H]1O)[C@H](O)[C@@]2(C)O[C@@H]2[C@@H](C)\C=C/C)C
ACDLabs 10.04O=C1C(C)CCC(=O)C(C=C(C)C(O)C(C(=O)C(C)C(OC)C(O)C(=O)OCC1C(O)C2(OC2C(/C=C\C)C)C)C)C
Name:13-DEOXYTEDANOLIDE
ZINC: ZINC000095628103
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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