OFJ

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

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

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1 entries where OFJ 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 OFJ

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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-carbamoylbenzoic acid
Systematic Name (OpenEye OEToolkits)	4-aminocarbonyl-2-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]benzoic acid
Formula	C₂₂ H₁₈ N₆ O₅
Molecular Weight	446.416
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c14c(c(cn1)Cc2ccc(cc2)C(Nc3c(C(=O)O)ccc(C(N)=O)c3)=O)C(NC(=N4)N)=O
SMILES	CACTVS	3.385	NC(=O)c1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4N=C(N)NC(=O)c34)cc2)c1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4C(=O)O)C(=O)N
Canonical SMILES	CACTVS	3.385	NC(=O)c1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4N=C(N)NC(=O)c34)cc2)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4C(=O)O)C(=O)N
InChI	InChI	1.03	InChI=1S/C22H18N6O5/c23-17(29)12-5-6-14(21(32)33)15(8-12)26-19(30)11-3-1-10(2-4-11)7-13-9-25-18-16(13)20(31)28-22(24)27-18/h1-6,8-9H,7H2,(H2,23,29)(H,26,30)(H,32,33)(H4,24,25,27,28,31)
InChIKey	InChI	1.03	ZFQOKUXSWWJOFS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	139207790

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