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BioLiP

PDB CCD ID: J0B
Number of entries in BioLiP: 1
Chemical formula: C13 H17 I N6 O
InChI: InChI=1S/C13H17IN6O/c1-2-9(21)19-5-3-4-8(6-19)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-8H,2-6H2,1H3,(H2,15,16,17)/t8-/m1/s1
InChIKey: CBMKHVATJGHRQV-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)N1CCCC(C1)n2c3c(c(ncn3)N)c(n2)I
CACTVS 3.385CCC(=O)N1CCC[C@H](C1)n2nc(I)c3c(N)ncnc23
CACTVS 3.385CCC(=O)N1CCC[CH](C1)n2nc(I)c3c(N)ncnc23
OpenEye OEToolkits 2.0.6CCC(=O)N1CCC[C@H](C1)n2c3c(c(ncn3)N)c(n2)I
Name:1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-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)(download the PDF file).
  • 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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