SEQ2FUN

BioLiP

PDB CCD ID: 1WO
Number of entries in BioLiP: 3
Chemical formula: C20 H26 O3
InChI: InChI=1S/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1
InChIKey: FNNZMRSRVYUVQT-AZUAARDMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C1=CC2=CC(=O)[CH]3C(C)(C)CCC[C]3(C)C2=C(O)C1=O
OpenEye OEToolkits 1.9.2CC(C)C1=CC2=CC(=O)C3C(CCCC3(C2=C(C1=O)O)C)(C)C
ACDLabs 12.01O=C2C(=CC1=CC(=O)C3C(C1=C2O)(CCCC3(C)C)C)C(C)C
OpenEye OEToolkits 1.9.2CC(C)C1=CC2=CC(=O)[C@@H]3[C@@](C2=C(C1=O)O)(CCCC3(C)C)C
CACTVS 3.385CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O
Name:(5beta)-11-hydroxyabieta-7,9(11),13-triene-6,12-dione;
taxodione
ChEMBL: CHEMBL235195
ZINC: ZINC000030726792
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).