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BioLiP

PDB CCD ID: V7I
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N6 O2
InChI: InChI=1S/C20H24N6O2/c1-4-18(27)25-8-6-14-17(25)9-20(14,2)28-19-16-5-7-21-26(16)12-15(23-19)13-10-22-24(3)11-13/h5,7,10-12,14,17H,4,6,8-9H2,1-3H3/t14?,17-,20-/m0/s1
InChIKey: AJJZIJYLCBVMRU-DRWNPLCXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC2C1CC2(C)Oc3c4ccnn4cc(n3)c5cnn(c5)C
CACTVS 3.385CCC(=O)N1CC[CH]2[CH]1C[C]2(C)Oc3nc(cn4nccc34)c5cnn(C)c5
ACDLabs 12.01CCC(=O)N1CCC2C1CC2(C)Oc1nc(cn2nccc12)c1cn(C)nc1
OpenEye OEToolkits 2.0.7CCC(=O)N1CC[C@@H]2[C@H]1C[C@]2(C)Oc3c4ccnn4cc(n3)c5cnn(c5)C
CACTVS 3.385CCC(=O)N1CC[C@@H]2[C@H]1C[C@]2(C)Oc3nc(cn4nccc34)c5cnn(C)c5
Name:1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one
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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