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BioLiP

PDB CCD ID: 6WN
Number of entries in BioLiP: 2
Chemical formula: C25 H26 O2
InChI: InChI=1S/C25H26O2/c1-25-12-11-21-20-10-8-19(26)14-17(20)7-9-22(21)23(25)15-18(24(25)27)13-16-5-3-2-4-6-16/h2-6,8,10,13-14,21-23,26H,7,9,11-12,15H2,1H3/b18-13+/t21-,22-,23+,25+/m1/s1
InChIKey: QXZFHNQLOFFUHO-XCFFBTTBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C/C(=C\c5ccccc5)/C2=O)O
CACTVS 3.385C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC(=Cc5ccccc5)C2=O
CACTVS 3.385C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=C/c5ccccc5)\C2=O
OpenEye OEToolkits 2.0.5CC12CCC3c4ccc(cc4CCC3C1CC(=Cc5ccccc5)C2=O)O
Name:(8~{R},9~{S},13~{S},14~{S},16~{E})-13-methyl-3-oxidanyl-16-(phenylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[ a]phenanthren-17-one;
16-benzylidene estrone
ChEMBL: CHEMBL1628056
ZINC: ZINC000013681698
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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