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BioLiP

PDB CCD ID: 38G
Number of entries in BioLiP: 1
Chemical formula: C24 H27 N5 O3
InChI: InChI=1S/C24H27N5O3/c1-28(2)12-11-25-24(31)18-6-4-5-17(13-18)20-15-26-23-10-8-19(27-29(20)23)16-7-9-21(30)22(14-16)32-3/h4-10,13-15,24-25,30-31H,11-12H2,1-3H3/t24-/m1/s1
InChIKey: ASDVVHQAXNTHHM-XMMPIXPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1O)c2ccc3ncc(n3n2)c4cccc(c4)[C@@H](O)NCCN(C)C
ACDLabs 12.01n2cc(c1cccc(c1)C(O)NCCN(C)C)n3nc(ccc23)c4ccc(O)c(OC)c4
OpenEye OEToolkits 1.9.2CN(C)CCNC(c1cccc(c1)c2cnc3n2nc(cc3)c4ccc(c(c4)OC)O)O
OpenEye OEToolkits 1.9.2CN(C)CCN[C@@H](c1cccc(c1)c2cnc3n2nc(cc3)c4ccc(c(c4)OC)O)O
CACTVS 3.385COc1cc(ccc1O)c2ccc3ncc(n3n2)c4cccc(c4)[CH](O)NCCN(C)C
Name:4-(3-{3-[(R)-{[2-(dimethylamino)ethyl]amino}(hydroxy)methyl]phenyl}imidazo[1,2-b]pyridazin-6-yl)-2-methoxyphenol
ZINC: ZINC000098208408
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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