OG1

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

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

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1 entries where OG1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	17

2D diagram of OG1

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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-cyanobenzoic acid
Systematic Name (OpenEye OEToolkits)	2-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]-4-cyano-benzoic acid
Formula	C₂₂ H₁₆ N₆ O₄
Molecular Weight	428.4
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c14c(c(cn1)Cc2ccc(cc2)C(Nc3cc(ccc3C(=O)O)C#N)=O)C(=O)NC(=N4)N
SMILES	CACTVS	3.385	NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4C(O)=O)C#N)c2C(=O)N1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4C(=O)O)C#N
Canonical SMILES	CACTVS	3.385	NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4C(O)=O)C#N)c2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4C(=O)O)C#N
InChI	InChI	1.03	InChI=1S/C22H16N6O4/c23-9-12-3-6-15(21(31)32)16(8-12)26-19(29)13-4-1-11(2-5-13)7-14-10-25-18-17(14)20(30)28-22(24)27-18/h1-6,8,10H,7H2,(H,26,29)(H,31,32)(H4,24,25,27,28,30)
InChIKey	InChI	1.03	MEWIMDIPLNOYGN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	139207789

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