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BioLiP

PDB CCD ID: DES
Number of entries in BioLiP: 14
Chemical formula: C18 H20 O2
InChI: InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
InChIKey: RGLYKWWBQGJZGM-ISLYRVAYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Oc2ccc(/C(=C(/c1ccc(O)cc1)CC)CC)cc2
CACTVS 3.341CCC(c1ccc(O)cc1)=C(CC)c2ccc(O)cc2
OpenEye OEToolkits 1.5.0CCC(=C(CC)c1ccc(cc1)O)c2ccc(cc2)O
OpenEye OEToolkits 1.5.0CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)O
CACTVS 3.341CC\C(c1ccc(O)cc1)=C(CC)/c2ccc(O)cc2
Name:DIETHYLSTILBESTROL
ChEMBL: CHEMBL411
DrugBank: DB00255
ZINC: ZINC000000001290
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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