J0B

1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one

Created:	2019-01-10
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where J0B is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	1
Bond Count	40
Aromatic Bond Count	10

2D diagram of J0B

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
Systematic Name (OpenEye OEToolkits)	1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
Formula	C₁₃ H₁₇ I N₆ O
Molecular Weight	400.218
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCC(=O)N1CCC[CH](C1)n2nc(I)c3c(N)ncnc23
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCCC(C1)n2c3c(c(ncn3)N)c(n2)I
Canonical SMILES	CACTVS	3.385	CCC(=O)N1CCC[C@H](C1)n2nc(I)c3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCC[C@H](C1)n2c3c(c(ncn3)N)c(n2)I
InChI	InChI	1.03	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	InChI	1.03	CBMKHVATJGHRQV-MRVPVSSYSA-N

Related Resource References

Resource Name	Reference
PubChem	138753268

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.