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BioLiP

PDB CCD ID: A1H7N
Number of entries in BioLiP: 1
Chemical formula: C25 H20 N6 O
InChI: InChI=1S/C25H20N6O/c1-2-24(32)30-16-21-22(17-30)31(20-9-13-26-14-10-20)25(29-21)19-6-3-5-18(15-19)7-8-23-27-11-4-12-28-23/h3-6,9-15H,2,16-17H2,1H3
InChIKey: LFOYLHMWBDCPST-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N1Cc2nc(n(c3ccncc3)c2C1)c4cccc(c4)C#Cc5ncccn5
OpenEye OEToolkits 2.0.7CCC(=O)N1Cc2c(n(c(n2)c3cccc(c3)C#Cc4ncccn4)c5ccncc5)C1
Name:1-[3-pyridin-4-yl-2-[3-(2-pyrimidin-2-ylethynyl)phenyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
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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