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BioLiP

PDB CCD ID: 07U
Number of entries in BioLiP: 1
Chemical formula: C17 H19 N5
InChI: InChI=1S/C17H19N5/c1-17(2,18)11-21-16-14-5-8-20-10-13(14)9-15(22-16)12-3-6-19-7-4-12/h3-10H,11,18H2,1-2H3,(H,21,22)
InChIKey: WNDOFCPEDZYDPL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2cc1cc(nc(c1cc2)NCC(N)(C)C)c3ccncc3
OpenEye OEToolkits 1.7.2CC(C)(CNc1c2ccncc2cc(n1)c3ccncc3)N
CACTVS 3.370CC(C)(N)CNc1nc(cc2cnccc12)c3ccncc3
Name:2-methyl-N~1~-[3-(pyridin-4-yl)-2,6-naphthyridin-1-yl]propane-1,2-diamine
ChEMBL: CHEMBL2147538
ZINC: ZINC000043200690
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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