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BioLiP

PDB CCD ID: IZZ
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N5 O
InChI: InChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKey: PUMVONFFLKPPIM-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(CO)Nc1ccc2ncc(n2n1)c3cccc(c3)N
CACTVS 3.341CC(C)[CH](CO)Nc1ccc2ncc(n2n1)c3cccc(N)c3
ACDLabs 10.04n1cc(n2nc(ccc12)NC(C(C)C)CO)c3cccc(N)c3
CACTVS 3.341CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3cccc(N)c3
OpenEye OEToolkits 1.5.0CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3cccc(c3)N
Name:(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol
DrugBank: DB08004
ZINC: ZINC000053683329
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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