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BioLiP

PDB CCD ID: EY4
Number of entries in BioLiP: 17
Chemical formula: C21 H32 O3
InChI: InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1
InChIKey: DUHUCHOQIDJXAT-OLVMNOGESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C
ACDLabs 12.01C32(C4C(CC1(C(CCC1C4CCC2CC(CC3)O)C(=O)C)C)=O)C
CACTVS 3.385CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
OpenEye OEToolkits 2.0.6CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
CACTVS 3.385CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C(=O)C[C]12C
Name:(3a,5a)-3-Hydroxypregnane-11,20-dione;
alphaxalone
ChEMBL: CHEMBL190279
DrugBank: DB11371
ZINC: ZINC000004081122
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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