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BioLiP

PDB CCD ID: I28
Number of entries in BioLiP: 2
Chemical formula: C24 H27 N O4
InChI: InChI=1S/C24H27NO4/c1-3-28-24(27)22-21-18(15-25-13-11-16(2)12-14-25)19(26)9-10-20(21)29-23(22)17-7-5-4-6-8-17/h4-10,16,26H,3,11-15H2,1-2H3
InChIKey: YDARBKORYFGQMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)c1c(oc2ccc(O)c(CN3CCC(C)CC3)c12)c4ccccc4
ACDLabs 12.01O=C(OCC)c1c3c(c(O)ccc3oc1c2ccccc2)CN4CCC(C)CC4
OpenEye OEToolkits 1.7.6CCOC(=O)c1c2c(ccc(c2CN3CCC(CC3)C)O)oc1c4ccccc4
Name:ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
ChEMBL: CHEMBL4063356
ZINC: ZINC000002667117
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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