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BioLiP

PDB CCD ID: A1BLA
Number of entries in BioLiP: 1
Chemical formula: C21 H18 N4
InChI: InChI=1S/C21H18N4/c1-25(2)19-14-23-21(20(24-19)16-10-12-22-13-11-16)18-9-5-7-15-6-3-4-8-17(15)18/h3-14H,1-2H3
InChIKey: CDYRUKWQQPYHTN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52CN(C)c1cnc(c2cccc3ccccc23)c(n1)c1ccncc1
OpenEye OEToolkits 3.1.0.0CN(C)c1cnc(c(n1)c2ccncc2)c3cccc4c3cccc4
CACTVS 3.385CN(C)c1cnc(c2cccc3ccccc23)c(n1)c4ccncc4
Name:(5P)-N,N-dimethyl-5-(naphthalen-1-yl)-6-(pyridin-4-yl)pyrazin-2-amine
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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