G94

N-({5-[3-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-L-glutamic acid

Created:	2014-06-04
Last modified:	2016-04-20

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1 entries where G94 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	10

2D diagram of G94

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Chemical Component Summary
Name	N-({5-[3-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-L-glutamic acid
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[5-[3-(2-azanyl-4-oxidanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl]carbonylamino]pentanedioic acid
Formula	C₁₉ H₂₁ N₅ O₆ S
Molecular Weight	447.465
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N2c3nc(CCCc1sc(C(NC(C(=O)O)CCC(O)=O)=O)cc1)cc3C(N=C2N)=O
SMILES	CACTVS	3.385	NC1=NC(=O)c2cc(CCCc3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)[nH]c2N1
SMILES	OpenEye OEToolkits	1.9.2	c1cc(sc1CCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	NC1=NC(=O)c2cc(CCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2N1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(sc1CCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)8-9(21-15)2-1-3-10-4-6-13(31-10)17(28)22-12(18(29)30)5-7-14(25)26/h4,6,8,12H,1-3,5,7H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
InChIKey	InChI	1.03	WMBYSCVMFMNUQV-LBPRGKRZSA-N

Drug Info: DrugBank

DrugBank ID	DB18023
Name	AGF-94
Groups	investigational
Synonyms	(5-(3-(2-amino-4-oxo-4,7-dihydro-3 h-pyrrolo(2,3-d)pyrimidin-6-yl)propyl)thiophene-2-carbonyl)-l-glutamic acid AGF-94
CAS number	136784-51-5

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1834488
PubChem	135567029, 45255910
ChEMBL	CHEMBL1834488

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.