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BioLiP Library

PDB CCD ID: 7I1
Number of entries in BioLiP: 3
Chemical formula: C26 H26 N2 O3
InChI: InChI=1S/C26H26N2O3/c1-17-24-22(30-20-12-14-27-15-13-20)10-5-11-23(24)31-25(17)26(29)28-16-19-8-4-7-18-6-2-3-9-21(18)19/h2-11,20,27H,12-16H2,1H3,(H,28,29)
InChIKey: JDZKIYVLMLQBQF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c2c(cccc2OC3CCNCC3)oc1C(=O)NCc4cccc5c4cccc5
ACDLabs 12.01O=C(NCc2c1ccccc1ccc2)c5oc4cccc(OC3CCNCC3)c4c5C
CACTVS 3.385Cc1c(oc2cccc(OC3CCNCC3)c12)C(=O)NCc4cccc5ccccc45
Name:3-methyl-N-(naphthalen-1-ylmethyl)-4-piperidin-4-yloxy-1-benzofuran-2-carboxamide
ChEMBL: CHEMBL2171228
ZINC: ZINC000095553430
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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