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- ChemComp-LUD: N-{4-[(6aR)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f... -

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Basic information

EntryDatabase: PDB chemical components / ID: LUD
NameName: N-{4-[(6aR)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzene-1-carbonyl}-L-glutamic acid

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Chemical information

Composition
Formula: C20H21N7O7 / Number of atoms: 55 / Formula weight: 471.423 / Formal charge: 0
Others

6ecq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LUD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ECQ
History
Create componentMar 14, 2019
Initial releaseMar 27, 2019
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 12.01N=4C2=C(N3C(N(c1ccc(cc1)C(NC(C(=O)O)CCC(O)=O)=O)CC3CN2)=O)C(=O)NC=4N
CACTVS 3.385NC1=NC2=C(N3[CH](CN2)CN(C3=O)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)N1
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3CNC4=C(N3C2=O)C(=O)NC(=N4)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC2=C(N3[C@H](CN2)CN(C3=O)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2C[C@H]3CNC4=C(N3C2=O)C(=O)NC(=N4)N

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InChI

InChI 1.03InChI=1S/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11-,12+/m1/s1

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InChIKey

InChI 1.03JSNFRYBHBVDHSG-NEPJUHHUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(6aR)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzene-1-carbonyl}-L-glutamic acid
OpenEye OEToolkits 2.0.7(2~{S})-2-[[4-[(6~{a}~{R})-3-azanyl-1,9-bis(oxidanylidene)-5,6,6~{a},7-tetrahydro-2~{H}-imidazo[1,5-f]pteridin-8-yl]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-6ecq:
The human methylenetetrahydrofolate dehydrogenase/cyclohydrolase (FolD) complexed with NADP and inhibitor LY345899

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