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BioLiP

PDB CCD ID: 4HQ
Number of entries in BioLiP: 1
Chemical formula: C8 H13 N5 O2
InChI: InChI=1S/C8H13N5O2/c1-12-2-4-13(5-3-12)8(14)6-7(9)11-15-10-6/h2-5H2,1H3,(H2,9,11)
InChIKey: KQKPEPOSSQPUOT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)c2c(non2)N
ACDLabs 12.01N2(C(c1c(non1)N)=O)CCN(CC2)C
CACTVS 3.385CN1CCN(CC1)C(=O)c2nonc2N
Name:(4-amino-1,2,5-oxadiazol-3-yl)(4-methylpiperazin-1-yl)methanone
ZINC: ZINC000019286084
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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