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BioLiP

PDB CCD ID: C6X
Number of entries in BioLiP: 1
Chemical formula: C23 H18 N4 O2
InChI: InChI=1S/C23H18N4O2/c1-26-19-12-16-7-4-10-25-22(16)27(13-14-5-2-6-15(11-14)21(24)28)18-9-3-8-17(20(18)19)23(26)29/h2-12H,13H2,1H3,(H2,24,28)
InChIKey: LLURIYDBKUPAAA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)c2cccc3N(Cc4cccc(c4)C(N)=O)c5ncccc5C=C1c23
OpenEye OEToolkits 2.0.6CN1C2=Cc3cccnc3N(c4c2c(ccc4)C1=O)Cc5cccc(c5)C(=O)N
Name:3-((1-methyl-2-oxo-1,2,2a1,5a-tetrahydro-6H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-6-yl)methyl)benzamide
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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