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BioLiP

PDB CCD ID: 5SD
Number of entries in BioLiP: 5
Chemical formula: C19 H28 O2
InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1
InChIKey: RAJWOBJTTGJROA-WZNAKSSCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
ACDLabs 10.04O=C3CC4CCC2C1C(C(=O)CC1)(CCC2C4(C)CC3)C
CACTVS 3.341C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
OpenEye OEToolkits 1.5.0CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C
CACTVS 3.341C[C]12CCC(=O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O
Name:5ALPHA-ANDROSTAN-3,17-DIONE
ChEMBL: CHEMBL1230438
DrugBank: DB01561
ZINC: ZINC000003881403
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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