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BioLiP

PDB CCD ID: TIR
Number of entries in BioLiP: 6
Chemical formula: C22 H29 N O6
InChI: InChI=1S/C22H29NO6/c1-11(6-7-15(24)18-17(26)10-23-21(18)27)8-12(2)19-14(4)20-16(25)9-13(3)22(5,28-19)29-20/h6-9,12,14,16,19-20,24-25H,10H2,1-5H3,(H,23,27)/b7-6+,11-8+,18-15-/t12-,14-,16+,19-,20+,22+/m1/s1
InChIKey: ADEAEUKXVJOXIM-YNKBRHJSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352C[CH](C=C(C)C=CC(O)=C1C(=O)CNC1=O)[CH]2O[C]3(C)O[CH]([CH]2C)[CH](O)C=C3C
OpenEye OEToolkits 1.6.1CC1C2C(C=C(C(O2)(OC1C(C)C=C(C)C=CC(=C3C(=O)CNC3=O)O)C)C)O
CACTVS 3.352C[C@H](\C=C(C)\C=C\C(O)=C1/C(=O)CNC1=O)[C@H]2O[C@@]3(C)O[C@@H]([C@@H]2C)[C@@H](O)C=C3C
OpenEye OEToolkits 1.6.1C[C@H]1[C@H]2[C@H](C=C([C@](O2)(O[C@@H]1[C@H](C)\C=C(/C)\C=C\C(=C\3/C(=O)CNC3=O)\O)C)C)O
Name:TIRANDAMYCIN E
ZINC: ZINC000103558110
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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