2RR

3-[(4-{1-[2-(4-aminophenyl)-2-oxoethyl]-1H-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)amino]propanenitrile

Created:	2014-01-14
Last modified:	2014-03-05

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1 entries where 2RR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	21

2D diagram of 2RR

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Chemical Component Summary
Name	3-[(4-{1-[2-(4-aminophenyl)-2-oxoethyl]-1H-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)amino]propanenitrile
Systematic Name (OpenEye OEToolkits)	3-[[4-[1-[2-(4-aminophenyl)-2-oxidanylidene-ethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile
Formula	C₂₀ H₁₇ N₇ O₂
Molecular Weight	387.395
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc(N)cc1)Cn3c4ccccc4nc3c2nonc2NCCC#N
SMILES	CACTVS	3.385	Nc1ccc(cc1)C(=O)Cn2c3ccccc3nc2c4nonc4NCCC#N
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)nc(n2CC(=O)c3ccc(cc3)N)c4c(non4)NCCC#N
Canonical SMILES	CACTVS	3.385	Nc1ccc(cc1)C(=O)Cn2c3ccccc3nc2c4nonc4NCCC#N
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)nc(n2CC(=O)c3ccc(cc3)N)c4c(non4)NCCC#N
InChI	InChI	1.03	InChI=1S/C20H17N7O2/c21-10-3-11-23-19-18(25-29-26-19)20-24-15-4-1-2-5-16(15)27(20)12-17(28)13-6-8-14(22)9-7-13/h1-2,4-9H,3,11-12,22H2,(H,23,26)
InChIKey	InChI	1.03	LSFOZQQVTWFMNS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	11176685
ChEMBL	CHEMBL3422109

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