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BioLiP

PDB CCD ID: HDY
Number of entries in BioLiP: 1
Chemical formula: C23 H26 N6 O2
InChI: InChI=1S/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/t18-/m0/s1
InChIKey: VCPXSBULBDYRLT-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN(C)C[C@H](O)COc1ccc(Nc2nccc(n2)c3n4ccccc4nc3C)cc1
ACDLabs 10.04OC(CN(C)C)COc1ccc(cc1)Nc2nccc(n2)c3c(nc4ccccn34)C
CACTVS 3.341CN(C)C[CH](O)COc1ccc(Nc2nccc(n2)c3n4ccccc4nc3C)cc1
OpenEye OEToolkits 1.5.0Cc1c(n2ccccc2n1)c3ccnc(n3)Nc4ccc(cc4)OC[C@H](CN(C)C)O
OpenEye OEToolkits 1.5.0Cc1c(n2ccccc2n1)c3ccnc(n3)Nc4ccc(cc4)OCC(CN(C)C)O
Name:1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL
DrugBank: DB07889
ZINC: ZINC000002047516
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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