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BioLiP

PDB CCD ID: 06A
Number of entries in BioLiP: 2
Chemical formula: C19 H25 F N6 O2
InChI: InChI=1S/C19H25FN6O2/c1-11(17(28)25-9-19(10-25)6-12(20)7-19)22-18-23-15-14(16(27)24-18)8-21-26(15)13-4-2-3-5-13/h8,11-13H,2-7,9-10H2,1H3,(H2,22,23,24,27)/t11-/m1/s1
InChIKey: GJXGHHNPNGRGBH-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(CC(F)C5)C4
OpenEye OEToolkits 2.0.7CC(C(=O)N1CC2(C1)CC(C2)F)NC3=Nc4c(cnn4C5CCCC5)C(=O)N3
CACTVS 3.385C[CH](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(CC(F)C5)C4
OpenEye OEToolkits 2.0.7C[C@H](C(=O)N1CC2(C1)CC(C2)F)NC3=Nc4c(cnn4C5CCCC5)C(=O)N3
Name: 1-cyclopentyl-6-[[(2R)-1-(6-fluoranyl-2-azaspiro[3.3]heptan-2-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one
ChEMBL: CHEMBL5075032
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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