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BioLiP

PDB CCD ID: PO5
Number of entries in BioLiP: 1
Chemical formula: C25 H30 N8 O3
InChI: InChI=1S/C25H30N8O3/c1-31(2)16-19(34)17-36-20-5-3-18(4-6-20)28-25-26-10-9-22(29-25)21-15-27-33-23(21)7-8-24(30-33)32-11-13-35-14-12-32/h3-10,15,19,34H,11-14,16-17H2,1-2H3,(H,26,28,29)/t19-/m0/s1
InChIKey: GBRORGYPYNNDGL-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CC(COc1ccc(cc1)Nc2nccc(n2)c3cnn4c3ccc(n4)N5CCOCC5)O
OpenEye OEToolkits 1.5.0CN(C)C[C@@H](COc1ccc(cc1)Nc2nccc(n2)c3cnn4c3ccc(n4)N5CCOCC5)O
CACTVS 3.341CN(C)C[C@H](O)COc1ccc(Nc2nccc(n2)c3cnn4nc(ccc34)N5CCOCC5)cc1
CACTVS 3.341CN(C)C[CH](O)COc1ccc(Nc2nccc(n2)c3cnn4nc(ccc34)N5CCOCC5)cc1
ACDLabs 10.04n4n3ncc(c1nc(ncc1)Nc2ccc(OCC(O)CN(C)C)cc2)c3ccc4N5CCOCC5
Name:(2S)-1-(dimethylamino)-3-(4-{[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol
ZINC: ZINC000034285242
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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