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BioLiP

PDB CCD ID: EZU
Number of entries in BioLiP: 2
Chemical formula: C18 H24 N6 O3
InChI: InChI=1S/C18H24N6O3/c1-11(16(26)23-7-18(8-23)9-27-10-18)20-17-21-14-13(15(25)22-17)6-19-24(14)12-4-2-3-5-12/h6,11-12H,2-5,7-10H2,1H3,(H2,20,21,22,25)/t11-/m1/s1
InChIKey: KCKFQVCSNMDMEM-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(=O)N1CC2(C1)COC2)NC3=Nc4c(cnn4C5CCCC5)C(=O)N3
CACTVS 3.385C[CH](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(COC5)C4
CACTVS 3.385C[C@@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(COC5)C4
OpenEye OEToolkits 2.0.7C[C@H](C(=O)N1CC2(C1)COC2)NC3=Nc4c(cnn4C5CCCC5)C(=O)N3
Name:1-cyclopentyl-6-[[(2R)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-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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