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BioLiP

PDB CCD ID: IX4
Number of entries in BioLiP: 4
Chemical formula: C12 H14 N6 O
InChI: InChI=1S/C12H14N6O/c1-12(17-18-12)5-4-10(19)14-7-9-15-8-3-2-6-13-11(8)16-9/h2-3,6H,4-5,7H2,1H3,(H,14,19)(H,13,15,16)
InChIKey: NHWWLVCZMAELEF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(CCC(=O)NCc2[nH]c3cccnc3n2)N=N1
OpenEye OEToolkits 2.0.7CC1(N=N1)CCC(=O)NCc2[nH]c3cccnc3n2
Name:~{N}-(1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl)-3-(3-methyl-1,2-diazirin-3-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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