SEQ2FUN

BioLiP

PDB CCD ID: DOG
Number of entries in BioLiP: 22
Chemical formula: C23 H34 O5
InChI: InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
InChIKey: SHIBSTMRCDJXLN-KCZCNTNESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5
CACTVS 3.341C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2C[CH](O)[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5
ACDLabs 10.04O=C1OCC(=C1)C5C4(C(O)CC3C(CCC2CC(O)CCC23C)C4(O)CC5)C
OpenEye OEToolkits 1.5.0CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
Name:DIGOXIGENIN;
4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
ChEMBL: CHEMBL1153
DrugBank: DB03671
ZINC: ZINC000003982471
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).