OED

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

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

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2 entries where OED is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	17

2D diagram of OED

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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-methoxyphenyl]acetic acid
Systematic Name (OpenEye OEToolkits)	2-[2-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]-4-methoxy-phenyl]ethanoic acid
Formula	C₂₃ H₂₁ N₅ O₅
Molecular Weight	447.443
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C4c3c(ncc3Cc1ccc(cc1)C(=O)Nc2cc(ccc2CC(O)=O)OC)N=C(N4)N
SMILES	CACTVS	3.385	COc1ccc(CC(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)CC(=O)O
Canonical SMILES	CACTVS	3.385	COc1ccc(CC(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)CC(=O)O
InChI	InChI	1.03	InChI=1S/C23H21N5O5/c1-33-16-7-6-14(9-18(29)30)17(10-16)26-21(31)13-4-2-12(3-5-13)8-15-11-25-20-19(15)22(32)28-23(24)27-20/h2-7,10-11H,8-9H2,1H3,(H,26,31)(H,29,30)(H4,24,25,27,28,32)
InChIKey	InChI	1.03	UOZOJZZNBFZRTI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	139207783

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