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BioLiP

PDB CCD ID: TUA
Number of entries in BioLiP: 3
Chemical formula: C21 H28 O5
InChI: InChI=1S/C21H28O5/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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey: OIGNJSKKLXVSLS-VWUMJDOOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
ACDLabs 12.01C2=CC(=O)C=C3CCC1C4C(CC(C1C23C)O)(C(CC4)(O)C(CO)=O)C
OpenEye OEToolkits 2.0.7CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O
CACTVS 3.385C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CC[C]2(O)C(=O)CO
CACTVS 3.385C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Name:prednisolone;
(11alpha)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione
ChEMBL: CHEMBL131
DrugBank: DB00860
ZINC: ZINC000003833821
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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