SEQ2FUN

BioLiP

PDB CCD ID: 8T9
Number of entries in BioLiP: 3
Chemical formula: C26 H32 O7
InChI: InChI=1S/C26H32O7/c1-14-16-13-22(5)15(2)26(20(30)32-8,19(29)24(7,31)18(22)28)23(16,6)11-12-25(14)10-9-17(27)33-21(25,3)4/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23+,24+,25+,26+/m1/s1
InChIKey: HYHJAMQARBFCBV-RXBPMRIASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=C2CC3(C(=C)C(C2(CCC14C=CC(=O)OC4(C)C)C)(C(=O)C(C3=O)(C)O)C(=O)OC)C
CACTVS 3.385COC(=O)[C]12C(=C)[C](C)(CC3=C(C)[C]4(CC[C]13C)C=CC(=O)OC4(C)C)C(=O)[C](C)(O)C2=O
CACTVS 3.385COC(=O)[C@@]12C(=C)[C@@](C)(CC3=C(C)[C@@]4(CC[C@]13C)C=CC(=O)OC4(C)C)C(=O)[C@](C)(O)C2=O
OpenEye OEToolkits 2.0.6CC1=C2C[C@@]3(C(=C)[C@]([C@]2(CC[C@@]14C=CC(=O)OC4(C)C)C)(C(=O)[C@@](C3=O)(C)O)C(=O)OC)C
Name:preaustinoid A3
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).