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BioLiP

PDB CCD ID: R5W
Number of entries in BioLiP: 1
Chemical formula: C15 H18 N6 O
InChI: InChI=1S/C15H18N6O/c1-3-4-8-15(19-20-15)9-7-13(22)16-12-6-5-10-21-11(2)17-18-14(12)21/h1,5-6,10,19-20H,4,7-9H2,2H3,(H,16,22)
InChIKey: ORABFPNDOBHUSL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nnc2n1cccc2NC(=O)CCC3(NN3)CCC#C
CACTVS 3.385Cc1nnc2n1cccc2NC(=O)CCC3(CCC#C)NN3
Name:3-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide;
3-(3-but-3-ynyl-1,2-diaziridin-3-yl)-~{N}-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide
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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