JR9

N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine

Created:	2014-08-26
Last modified:	2020-06-27

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1 entries where JR9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	22

2D diagram of JR9

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Chemical Component Summary
Name	N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine
Systematic Name (OpenEye OEToolkits)	2-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-N3-(phenylmethyl)imidazo[1,2-a]pyrazine-3,8-diamine
Formula	C₂₁ H₁₈ Br N₅ O₂
Molecular Weight	452.304
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1c(cc2OCOc2c1)Cc4nc5c(nccn5c4NCc3ccccc3)N
SMILES	CACTVS	3.385	Nc1nccn2c(NCc3ccccc3)c(Cc4cc5OCOc5cc4Br)nc12
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CNc2c(nc3n2ccnc3N)Cc4cc5c(cc4Br)OCO5
Canonical SMILES	CACTVS	3.385	Nc1nccn2c(NCc3ccccc3)c(Cc4cc5OCOc5cc4Br)nc12
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CNc2c(nc3n2ccnc3N)Cc4cc5c(cc4Br)OCO5
InChI	InChI	1.03	InChI=1S/C21H18BrN5O2/c22-15-10-18-17(28-12-29-18)9-14(15)8-16-20(25-11-13-4-2-1-3-5-13)27-7-6-24-19(23)21(27)26-16/h1-7,9-10,25H,8,11-12H2,(H2,23,24)
InChIKey	InChI	1.03	QOEANVPMVDTINQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	137349606

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.