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BioLiP

PDB CCD ID: REV
Number of entries in BioLiP: 2
Chemical formula: C17 H20 O4
InChI: InChI=1S/C17H20O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h5-10,12,18-19H,4H2,1-3H3/t12-/m0/s1
InChIKey: PIKYYJHZIWYFFE-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@@H](c1ccccc1)c2cc(O)c(OC)c(OC)c2O
ACDLabs 12.01O(c1c(O)c(cc(O)c1OC)C(c2ccccc2)CC)C
OpenEye OEToolkits 1.9.2CC[C@@H](c1ccccc1)c2cc(c(c(c2O)OC)OC)O
CACTVS 3.385CC[CH](c1ccccc1)c2cc(O)c(OC)c(OC)c2O
OpenEye OEToolkits 1.9.2CCC(c1ccccc1)c2cc(c(c(c2O)OC)OC)O
Name:2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol
ZINC: ZINC000263620885

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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