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BioLiP

PDB CCD ID: FX5
Number of entries in BioLiP: 6
Chemical formula: C14 H18 N5 O
InChI: InChI=1S/C14H17N5O/c15-14-12(19-7-5-16-6-8-19)9-11(17-18-14)10-3-1-2-4-13(10)20/h1-4,9,16,20H,5-8H2,(H2,15,18)/p+1
InChIKey: SZKHGLTYXIDOFH-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nnc(cc1N2CC[NH2+]CC2)c3ccccc3O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2cc(c(nn2)N)N3CC[NH2+]CC3)O
Name:2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol
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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