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- ChemComp-4DW: N-{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4DW
NameName: 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
Commentmedication, chemotherapy*YM

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Chemical information

Composition
Formula: C20H19N5O6 / Number of atoms: 50 / Formula weight: 425.395 / Formal charge: 0
Others

4zz3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4DW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZZ3
History
Create componentMar 5, 2015
Modify synonymsJun 10, 2015
Initial releaseDec 16, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c1(ccc(cc1)C(=O)NC(C(O)=O)[C@H]=[C@H]C(=O)O)CCc2c3c(nc2)NC(=NC3=O)N
CACTVS 3.385NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[CH](C=CC(O)=O)C(O)=O)c[nH]c2N1
OpenEye OEToolkits 1.9.2c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)NC(C=CC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](/C=C/C(O)=O)C(O)=O)c[nH]c2N1
OpenEye OEToolkits 1.9.2c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H](/C=C/C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03OOPGILDDKAKTLT-GWJCSSMESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,4S)-4-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}amino)pent-2-enedioic acid
OpenEye OEToolkits 1.9.2(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

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PDB entries

Showing all 2 items

PDB-4zz3:
Human GAR transformylase in complex with GAR and pemetrexed

PDB-6qvl:
Human SHMT2 in complex with pemetrexed

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