AOB

(E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Created:	2014-01-15
Last modified:	2015-01-21

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1 entries where AOB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	11

2D diagram of AOB

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Chemical Component Summary
Name	(E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Systematic Name (OpenEye OEToolkits)	2-azanyl-4-oxidanylidene-6-[(E)-2-phenylethenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula	C₁₅ H₁₁ N₅ O
Molecular Weight	277.281
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1c(nc2N=C(N)NC(=O)c12)\C=C\c3ccccc3
SMILES	CACTVS	3.385	NC1=Nc2[nH]c(C=Cc3ccccc3)c(C#N)c2C(=O)N1
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C=Cc2c(c3c([nH]2)N=C(NC3=O)N)C#N
Canonical SMILES	CACTVS	3.385	NC1=Nc2[nH]c(\C=C\c3ccccc3)c(C#N)c2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)/C=C/c2c(c3c([nH]2)N=C(NC3=O)N)C#N
InChI	InChI	1.03	InChI=1S/C15H11N5O/c16-8-10-11(7-6-9-4-2-1-3-5-9)18-13-12(10)14(21)20-15(17)19-13/h1-7H,(H4,17,18,19,20,21)/b7-6+
InChIKey	InChI	1.03	WPTUPLITBGLORN-VOTSOKGWSA-N

Related Resource References

Resource Name	Reference
PubChem	86580354, 135566677
ChEMBL	CHEMBL3318208

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