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BioLiP

PDB CCD ID: J2Z
Number of entries in BioLiP: 2
Chemical formula: C18 H22 O3
InChI: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1
InChIKey: WPOCIZJTELRQMF-QFXBJFAPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](O)C2=O
CACTVS 3.352C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)C2=O
OpenEye OEToolkits 1.6.1C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H](C2=O)O)O
OpenEye OEToolkits 1.6.1CC12CCC3c4ccc(cc4CCC3C1CC(C2=O)O)O
Name:(9beta,13alpha,16beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one
ChEMBL: CHEMBL1233720
ZINC: ZINC000000026301
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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