SEQ2FUN

BioLiP

PDB CCD ID: A1CGZ
Number of entries in BioLiP: 16
Chemical formula: C27 H44 O3
InChI: InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
InChIKey: GMBQZIIUCVWOCD-MFRNJXNGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC[CH]6C[CH](O)CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C
CACTVS 3.385C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C
OpenEye OEToolkits 3.1.0.0CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1
OpenEye OEToolkits 3.1.0.0C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1
ACDLabs 14.52CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC21CCC(C)CO2
Name:Tigogenin
ChEMBL: CHEMBL43871
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).