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BioLiP Library

PDB CCD ID: 4XB
Number of entries in BioLiP: 3
Chemical formula: C23 H25 N O5
InChI: InChI=1S/C23H25NO5/c1-15-21-19(28-17-9-11-24-12-10-17)7-4-8-20(21)29-22(15)23(25)27-14-16-5-3-6-18(13-16)26-2/h3-8,13,17,24H,9-12,14H2,1-2H3
InChIKey: MODWRRKHFAUNLX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(COC(=O)c2oc3cccc(OC4CCNCC4)c3c2C)c1
ACDLabs 12.01O=C(OCc1cccc(OC)c1)c4oc3cccc(OC2CCNCC2)c3c4C
OpenEye OEToolkits 1.9.2Cc1c2c(cccc2OC3CCNCC3)oc1C(=O)OCc4cccc(c4)OC
Name:3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
ChEMBL: CHEMBL2171216
ZINC: ZINC000095555883
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)(download the PDF file).
  • 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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