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BioLiP

PDB CCD ID: PDN
Number of entries in BioLiP: 10
Chemical formula: C21 H26 O5
InChI: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,11,14-15,18,22,25-26H,3-4,6,8,10H2,1-2H3/b17-11-/t14-,15-,18+,19-,20-,21-/m0/s1
InChIKey: WZTZVUUYKIOIRV-LMZHSBCYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CC(=O)C3C(C1CCC2(C(=CO)O)O)CCC4=CC(=O)C=CC34C
CACTVS 3.341C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)\C(O)=C\O
OpenEye OEToolkits 1.5.0C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=CO)O)O)CCC4=CC(=O)C=C[C@]34C
ACDLabs 10.04O=C2CC4(C(C3CCC1=CC(=O)C=CC1(C)C23)CCC4(O)C(\O)=C\O)C
CACTVS 3.341C[C]12CC(=O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CC[C]2(O)C(O)=CO
Name:17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE;
PREDNISONE;
1,4 PREGNADIENE-17ALPHA,21-DIOL-3,11,20-TRIONE;
1-CORTISONE;
DEHYDROCORTISONE
ZINC: ZINC000118913122
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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