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BioLiP

PDB CCD ID: 2SR
Number of entries in BioLiP: 4
Chemical formula: C23 H26 O5
InChI: InChI=1S/C23H26O5/c1-14-10-17(16-4-5-20(25-2)22(12-16)26-3)23-18(11-14)19(24)13-21(28-23)15-6-8-27-9-7-15/h4-5,10-13,15,21,24H,6-9H2,1-3H3/t21-/m0/s1
InChIKey: RVKGQUJUMMUCKA-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC)c2cc(C)cc3C(=C[CH](Oc23)C4CCOCC4)O
OpenEye OEToolkits 1.7.6Cc1cc(c2c(c1)C(=C[C@H](O2)C3CCOCC3)O)c4ccc(c(c4)OC)OC
CACTVS 3.385COc1ccc(cc1OC)c2cc(C)cc3C(=C[C@H](Oc23)C4CCOCC4)O
ACDLabs 12.01O3c2c(c1ccc(OC)c(OC)c1)cc(cc2C(O)=CC3C4CCOCC4)C
OpenEye OEToolkits 1.7.6Cc1cc(c2c(c1)C(=CC(O2)C3CCOCC3)O)c4ccc(c(c4)OC)OC
Name:(2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(tetrahydro-2H-pyran-4-yl)-2H-chromen-4-ol
ZINC: ZINC000222801689
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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