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- ChemComp-G7D: N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hy... -

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Basic information

EntryDatabase: PDB chemical components / ID: G7D
NameName: N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid

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Chemical information

Composition
Formula: C19H19N7O7 / Number of atoms: 52 / Formula weight: 457.397 / Formal charge: 0
Others

6ddw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G7D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DDW
History
Create componentMay 11, 2018
Initial releaseMay 23, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01C2(c3nc(CNc1cc(c(C(NC(CCC(=O)O)C(O)=O)=O)cc1)O)cnc3N=C(N)N2)=O
CACTVS 3.385NC1=Nc2ncc(CNc3ccc(c(O)c3)C(=O)N[CH](CCC(O)=O)C(O)=O)nc2C(=O)N1
OpenEye OEToolkits 2.0.6c1cc(c(cc1NCc2cnc3c(n2)C(=O)NC(=N3)N)O)C(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2ncc(CNc3ccc(c(O)c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2C(=O)N1
OpenEye OEToolkits 2.0.6c1cc(c(cc1NCc2cnc3c(n2)C(=O)NC(=N3)N)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H19N7O7/c20-19-25-15-14(17(31)26-19)23-9(7-22-15)6-21-8-1-2-10(12(27)5-8)16(30)24-11(18(32)33)3-4-13(28)29/h1-2,5,7,11,21,27H,3-4,6H2,(H,24,30)(H,28,29)(H,32,33)(H3,20,22,25,26,31)/t11-/m0/s1

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InChIKey

InChI 1.03WEDDXRUKABMRIT-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid
OpenEye OEToolkits 2.0.6(2~{S})-2-[[4-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-6-yl)methylamino]-2-oxidanyl-phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-6ddw:
Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid

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