OEP

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

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

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1 entries where OEP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	17

2D diagram of OEP

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Chemical Component Summary
Name	3-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-(carboxymethyl)benzoic acid
Systematic Name (OpenEye OEToolkits)	3-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]-4-(2-hydroxy-2-oxoethyl)benzoic acid
Formula	C₂₃ H₁₉ N₅ O₆
Molecular Weight	461.427
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c14c(c(cn1)Cc2ccc(cc2)C(Nc3c(CC(O)=O)ccc(c3)C(O)=O)=O)C(=O)NC(=N4)N
SMILES	CACTVS	3.385	NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4CC(O)=O)C(O)=O)c2C(=O)N1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4CC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4CC(O)=O)C(O)=O)c2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4CC(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C23H19N5O6/c24-23-27-19-18(21(32)28-23)15(10-25-19)7-11-1-3-12(4-2-11)20(31)26-16-8-14(22(33)34)6-5-13(16)9-17(29)30/h1-6,8,10H,7,9H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)
InChIKey	InChI	1.03	FDEJWGPULAIBRF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	139207792

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