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BioLiP

PDB CCD ID: EXM
Number of entries in BioLiP: 1
Chemical formula: C20 H24 O2
InChI: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
InChIKey: BFYIZQONLCFLEV-DAELLWKTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
ACDLabs 12.01O=C2C=C1\C(=C)CC3C(C1(C=C2)C)CCC4(C(=O)CCC34)C
OpenEye OEToolkits 1.7.2C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C
CACTVS 3.370C[C]12CC[CH]3[CH](CC(=C)C4=CC(=O)C=C[C]34C)[CH]1CCC2=O
CACTVS 3.370C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O
Name:(8alpha,10alpha,13alpha)-6-methylideneandrosta-1,4-diene-3,17-dione;
Exemestane;
aromasin
ChEMBL: CHEMBL1200374
DrugBank: DB00990
ZINC: ZINC000003973334
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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