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BioLiP

PDB CCD ID: D57
Number of entries in BioLiP: 5
Chemical formula: C22 H22 N2 O6
InChI: InChI=1S/C22H22N2O6/c1-29-21(27)19-15(20(22(28)30-2)17(26)12-16(19)25)8-9-18-23-10-11-24(18)13-14-6-4-3-5-7-14/h3-7,10-12,25-26H,8-9,13H2,1-2H3
InChIKey: RQHNBYGWOOLLIS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc2nccn2Cc3ccccc3
OpenEye OEToolkits 2.0.6COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccccc3)C(=O)OC)O)O
ACDLabs 12.01COC(c1c(O)cc(O)c(C(=O)OC)c1CCc2nccn2Cc3ccccc3)=O
Name:dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate
ChEMBL: CHEMBL4098757
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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