Y79

N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-glutamic acid

Created:	2023-01-09
Last modified:	2023-09-06

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2 entries where Y79 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	1
Bond Count	60
Aromatic Bond Count	11

2D diagram of Y79

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Chemical Component Summary
Name	N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-glutamic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[[4-[4-(2-azanyl-4-oxidanylidene-3~{H}-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluoranyl-phenyl]carbonylamino]pentanedioic acid
Formula	C₂₂ H₂₄ F N₅ O₆
Molecular Weight	473.454
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O)c21
SMILES	CACTVS	3.385	NC1=Nc2ccn(CCCCc3ccc(c(F)c3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	NC1=Nc2ccn(CCCCc3ccc(c(F)c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI	InChI	1.06	InChI=1S/C22H24FN5O6/c23-14-11-12(4-5-13(14)19(31)25-16(21(33)34)6-7-17(29)30)3-1-2-9-28-10-8-15-18(28)20(32)27-22(24)26-15/h4-5,8,10-11,16H,1-3,6-7,9H2,(H,25,31)(H,29,30)(H,33,34)(H3,24,26,27,32)/t16-/m0/s1
InChIKey	InChI	1.06	XKLSPKTUYQAZHW-INIZCTEOSA-N

Related Resource References

Resource Name	Reference
PubChem	137525194

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