SEQ2FUN

BioLiP

PDB CCD ID: TRK
Number of entries in BioLiP: 2
Chemical formula: C22 H27 N O6
InChI: InChI=1S/C22H27NO6/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/h6-9,12,14,19-20,24H,10H2,1-5H3,(H,23,27)/b7-6+,11-8+,18-15-/t12-,14-,19-,20+,22+/m1/s1
InChIKey: WORJTWSOUPGODS-HYAARBKISA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1/C(C(=O)NC1)=C(/O)\C=C\C(=C\C(C3OC2(OC(C(=O)C=C2C)C3C)C)C)C
CACTVS 3.370C[CH](C=C(C)C=CC(O)=C1C(=O)CNC1=O)[CH]2O[C]3(C)O[CH]([CH]2C)C(=O)C=C3C
OpenEye OEToolkits 1.7.0CC1C2C(=O)C=C(C(O2)(OC1C(C)C=C(C)C=CC(=C3C(=O)CNC3=O)O)C)C
OpenEye OEToolkits 1.7.0C[C@H]1[C@H]2C(=O)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
CACTVS 3.370C[C@H](\C=C(C)\C=C\C(O)=C\1C(=O)CNC\1=O)[C@H]2O[C@@]3(C)O[C@@H]([C@@H]2C)C(=O)C=C3C
Name:TIRANDAMYCIN D
ZINC: ZINC000103558507
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).