DXR

3-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Created:	2010-03-30
Last modified:	2011-06-04

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2 entries where DXR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	16

2D diagram of DXR

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Chemical Component Summary
Name	3-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)	3-[(3-bromophenyl)methyl]-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-4-amine
Formula	C₁₆ H₁₈ Br N₅
Molecular Weight	360.252
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1cccc(c1)Cc3nn(c2ncnc(c23)N)C(C)(C)C
SMILES	CACTVS	3.370	CC(C)(C)n1nc(Cc2cccc(Br)c2)c3c(N)ncnc13
SMILES	OpenEye OEToolkits	1.7.0	CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Br)c(ncn2)N
Canonical SMILES	CACTVS	3.370	CC(C)(C)n1nc(Cc2cccc(Br)c2)c3c(N)ncnc13
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Br)c(ncn2)N
InChI	InChI	1.03	InChI=1S/C16H18BrN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)
InChIKey	InChI	1.03	FTICVONBLRGQJW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	24865027
ChEMBL	CHEMBL1232415

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.