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BioLiP

PDB CCD ID: Q6G
Number of entries in BioLiP: 4
Chemical formula: C29 H31 N7 O3
InChI: InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3/t22-,23+
InChIKey: XIIOFHFUYBLOLW-ZRZAMGCNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(COc1cc(c2c(cnn2c1)C#N)c3ccc(nc3)N4CC5CC(C4)N5Cc6ccc(nc6)OC)O
OpenEye OEToolkits 2.0.7CC(C)(COc1cc(c2c(cnn2c1)C#N)c3ccc(nc3)N4C[C@H]5C[C@@H](C4)N5Cc6ccc(nc6)OC)O
ACDLabs 12.01CC(COc2cn1ncc(C#N)c1c(c2)c3cnc(cc3)N4CC5CC(C4)N5Cc6ccc(nc6)OC)(C)O
CACTVS 3.385COc1ccc(CN2[CH]3C[CH]2CN(C3)c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn1
CACTVS 3.385COc1ccc(CN2[C@H]3C[C@@H]2CN(C3)c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn1
Name:Selpercatinib;
6-(2-hydroxy-2-methylpropoxy)-4-(6-{(1R,5S)-6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
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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