SEQ2FUN

BioLiP

PDB CCD ID: ESR
Number of entries in BioLiP: 4
Chemical formula: C18 H26 O2
InChI: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1
InChIKey: CRDKSBHJIGNEOH-IMRIKWHGSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C4CC3CCC2C1CCC(=O)C1(C)CCC2C3CC4
CACTVS 3.341C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CCC2=O
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2=O)CCC4C3CCC(=O)C4
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@H]3CCC(=O)C4
CACTVS 3.341C[C]12CC[CH]3[CH]4CCC(=O)C[CH]4CC[CH]3[CH]1CCC2=O
Name:5-ALPHA-ESTRAN-3,17-DIONE;
(13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE
DrugBank: DB04693
ZINC: ZINC000006067856
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).