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BioLiP

PDB CCD ID: C23
Number of entries in BioLiP: 3
Chemical formula: C23 H25 N O3
InChI: InChI=1S/C23H25NO3/c1-16-22-20(26-18-12-14-24-15-13-18)8-5-9-21(22)27-23(16)19(25)11-10-17-6-3-2-4-7-17/h2-9,18,24H,10-15H2,1H3
InChIKey: ZUAGYVKWPGUWFU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c3oc2cccc(OC1CCNCC1)c2c3C)CCc4ccccc4
CACTVS 3.385Cc1c(oc2cccc(OC3CCNCC3)c12)C(=O)CCc4ccccc4
OpenEye OEToolkits 1.9.2Cc1c2c(cccc2OC3CCNCC3)oc1C(=O)CCc4ccccc4
Name:1-[3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-yl]-3-phenylpropan-1-one
ChEMBL: CHEMBL2171221
ZINC: ZINC000095555459
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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