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BioLiP

PDB CCD ID: 28C
Number of entries in BioLiP: 2
Chemical formula: C14 H15 N5 O
InChI: InChI=1S/C14H15N5O/c1-10-8-13(14-17-16-9-19(14)18-10)15-7-6-11-2-4-12(20)5-3-11/h2-5,8-9,15,20H,6-7H2,1H3
InChIKey: IRYZTIMDNVDWKI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(NCCc2ccc(O)cc2)c3nncn3n1
ACDLabs 12.01n1nc2c(cc(nn2c1)C)NCCc3ccc(O)cc3
OpenEye OEToolkits 1.7.6Cc1cc(c2nncn2n1)NCCc3ccc(cc3)O
Name:4-{2-[(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]ethyl}phenol
ChEMBL: CHEMBL3238252
ZINC: ZINC000098208107
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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