4DW

N-{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid

Created:	2015-03-05
Last modified:	2021-03-01

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2 entries where 4DW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	1
Bond Count	52
Aromatic Bond Count	11

2D diagram of 4DW

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Chemical Component Summary
Name	N-{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid
Synonyms	pemetrexed
Systematic Name (OpenEye OEToolkits)	(E,4S)-4-[[4-[2-(2-azanyl-4-oxidanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]carbonylamino]pent-2-enedioic acid
Formula	C₂₀ H₁₉ N₅ O₆
Molecular Weight	425.395
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(cc1)C(=O)NC(C(O)=O)[C@H]=[C@H]C(=O)O)CCc2c3c(nc2)NC(=NC3=O)N
SMILES	CACTVS	3.385	NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[CH](C=CC(O)=O)C(O)=O)c[nH]c2N1
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)NC(C=CC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](/C=C/C(O)=O)C(O)=O)c[nH]c2N1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H](/C=C/C(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C20H19N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,7-9,13H,3,6H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/b8-7+/t13-/m0/s1
InChIKey	InChI	1.03	OOPGILDDKAKTLT-GWJCSSMESA-N

Related Resource References

Resource Name	Reference
PubChem	137348230

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