SEQ2FUN

BioLiP

PDB CCD ID: A8Z
Number of entries in BioLiP: 10
Chemical formula: C21 H34 O3
InChI: InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1
InChIKey: CYKYBWRSLLXBOW-GDYGHMJCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]4CC[CH](C(=O)CO)[C]4(C)CC[CH]23
CACTVS 3.385C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@@]4(C)CC[C@H]23
OpenEye OEToolkits 2.0.6C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O
OpenEye OEToolkits 2.0.6CC12CCC(CC1CCC3C2CCC4(C3CCC4C(=O)CO)C)O
Name:Tetrahydrodeoxycorticosterone
ChEMBL: CHEMBL1256760
ZINC: ZINC000004654893
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).