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BioLiP

PDB CCD ID: JEL
Number of entries in BioLiP: 2
Chemical formula: C25 H19 N3 O3
InChI: InChI=1S/C25H19N3O3/c1-2-7-21-19(6-1)20-12-25(27-14-22(20)28-21)26-13-16-4-3-5-17(10-16)31-18-8-9-23-24(11-18)30-15-29-23/h1-12,14,28H,13,15H2,(H,26,27)
InChIKey: AGUNDEAVRTZOAH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C1Oc2ccc(Oc3cccc(CNc4cc5c([nH]c6ccccc56)cn4)c3)cc2O1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3cc(ncc3[nH]2)NCc4cccc(c4)Oc5ccc6c(c5)OCO6
Name:N-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
ChEMBL: CHEMBL5081610
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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