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BioLiP

PDB CCD ID: ANB
Number of entries in BioLiP: 12
Chemical formula: C19 H24 O2
InChI: InChI=1S/C19H24O2/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/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKey: LUJVUUWNAPIQQI-QAGGRKNESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2=O)CCC4=CC(=O)C=CC34C
ACDLabs 10.04O=C1C=CC3(C(=C1)CCC4C2CCC(=O)C2(CCC34)C)C
CACTVS 3.341C[C]12CC[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CCC2=O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O
Name:ANDROSTA-1,4-DIENE-3,17-DIONE
ChEMBL: CHEMBL1078534
DrugBank: DB07373
ZINC: ZINC000003881421
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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