83A

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

Created:	2016-03-28
Last modified:	2020-06-05

Find Related PDB Entry
2 entries where 83A is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	56
Aromatic Bond Count	11

2D diagram of 83A

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-(4-{[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzene-1-carbonyl)-L-glutamic acid
Synonyms	antifolate AGF183
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[[4-[2-(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylamino]phenyl]carbonylamino]pentanedioic acid
Formula	C₂₀ H₂₂ N₆ O₆
Molecular Weight	442.425
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c31c(N=C(NC1=O)N)nc(CCNc2ccc(C(=O)NC(C(=O)O)CCC(O)=O)cc2)c3
SMILES	CACTVS	3.385	NC1=Nc2[nH]c(CCNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
SMILES	OpenEye OEToolkits	2.0.4	c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCCc2cc3c([nH]2)N=C(NC3=O)N
Canonical SMILES	CACTVS	3.385	NC1=Nc2[nH]c(CCNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCCc2cc3c([nH]2)N=C(NC3=O)N
InChI	InChI	1.03	InChI=1S/C20H22N6O6/c21-20-25-16-13(18(30)26-20)9-12(23-16)7-8-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,9,14,22H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,21,23,25,26,30)/t14-/m0/s1
InChIKey	InChI	1.03	UFNWIIALSMNORN-AWEZNQCLSA-N

Related Resource References

Resource Name	Reference
PubChem	73442845, 135567163

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.