OEA

2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxybenzoic acid

Created:	2019-06-24
Last modified:	2019-10-02

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1 entries where OEA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	17

2D diagram of OEA

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Chemical Component Summary
Name	2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxybenzoic acid
Systematic Name (OpenEye OEToolkits)	2-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]-4-methoxy-benzoic acid
Formula	C₂₂ H₁₉ N₅ O₅
Molecular Weight	433.417
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(ccc1Cc3c2C(=O)NC(=Nc2nc3)N)C(Nc4cc(OC)ccc4C(O)=O)=O
SMILES	CACTVS	3.385	COc1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4N=C(N)NC(=O)c34)cc2)c1
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(c(c1)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N)C(=O)O
Canonical SMILES	CACTVS	3.385	COc1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4N=C(N)NC(=O)c34)cc2)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(c(c1)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N)C(=O)O
InChI	InChI	1.03	InChI=1S/C22H19N5O5/c1-32-14-6-7-15(21(30)31)16(9-14)25-19(28)12-4-2-11(3-5-12)8-13-10-24-18-17(13)20(29)27-22(23)26-18/h2-7,9-10H,8H2,1H3,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
InChIKey	InChI	1.03	IXAPCYKVLYGBPQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	139207788

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