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BioLiP Library

PDB CCD ID: AEU
Number of entries in BioLiP: 2
Chemical formula: C24 H19 N3 O
InChI: InChI=1S/C24H19N3O/c1-2-8-18(9-3-1)28-19-10-6-7-17(13-19)15-25-24-14-21-20-11-4-5-12-22(20)27-23(21)16-26-24/h1-14,16,27H,15H2,(H,25,26)
InChIKey: DMCDUELFWCRWHE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C(Nc1cc2c([nH]c3ccccc23)cn1)c4cccc(Oc5ccccc5)c4
ACDLabs 12.01c1c5c(cc(n1)NCc2cccc(c2)Oc3ccccc3)c4ccccc4n5
OpenEye OEToolkits 2.0.6c1ccc(cc1)Oc2cccc(c2)CNc3cc4c5ccccc5[nH]c4cn3
Name:N-[(3-phenoxyphenyl)methyl]-9H-beta-carbolin-3-amine
ChEMBL: CHEMBL1808759
ZINC: ZINC000072175801
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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