Y72

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

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

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3 entries where Y72 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	1
Bond Count	57
Aromatic Bond Count	10

2D diagram of Y72

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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]-3-fluorothiophene-2-carbonyl}-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]-3-fluoranyl-thiophen-2-yl]carbonylamino]pentanedioic acid
Formula	C₂₀ H₂₂ F N₅ O₆ S
Molecular Weight	479.482
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(CCC(=O)O)NC(=O)c1scc(CCCCn2ccc3N=C(N)NC(=O)c32)c1F
SMILES	CACTVS	3.385	NC1=Nc2ccn(CCCCc3csc(C(=O)N[CH](CCC(O)=O)C(O)=O)c3F)c2C(=O)N1
SMILES	OpenEye OEToolkits	2.0.7	c1cn(c2c1N=C(NC2=O)N)CCCCc3csc(c3F)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	NC1=Nc2ccn(CCCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)c2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cn(c2c1N=C(NC2=O)N)CCCCc3csc(c3F)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI	InChI	1.06	InChI=1S/C20H22FN5O6S/c21-14-10(9-33-16(14)18(30)23-12(19(31)32)4-5-13(27)28)3-1-2-7-26-8-6-11-15(26)17(29)25-20(22)24-11/h6,8-9,12H,1-5,7H2,(H,23,30)(H,27,28)(H,31,32)(H3,22,24,25,29)/t12-/m0/s1
InChIKey	InChI	1.06	HPZHEVFOCGGDJM-LBPRGKRZSA-N

Related Resource References

Resource Name	Reference
PubChem	168477227

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