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- ChemComp-FE1: METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZ... -

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Basic information

EntryDatabase: PDB chemical components / ID: FE1
NameName: methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)piperidine-4-carboxylate
Synonyms: 903R

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Chemical information

Composition
Formula: C22H26N8O3 / Number of atoms: 59 / Formula weight: 450.494 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: FE1
History
Create componentMar 27, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(c3ccc(N(Cc1nc2c(nc1)nc(nc2N)N)C)cc3)N4CCC(C(=O)OC)CC4
CACTVS 3.341COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(C)Cc3cnc4nc(N)nc(N)c4n3
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N4CCC(CC4)C(=O)OC

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SMILES CANONICAL

CACTVS 3.341COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(C)Cc3cnc4nc(N)nc(N)c4n3
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N4CCC(CC4)C(=O)OC

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InChI

InChI 1.03InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)

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InChIKey

InChI 1.03UKCFUFHREWUXJJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl 1-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]piperidine-4-carboxylate
OpenEye OEToolkits 1.5.0methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylpiperidine-4-carboxylate

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PDB entries

Showing all 2 items

PDB-2qhx:
Structure of Pteridine Reductase from Leishmania major complexed with a ligand

PDB-6rx5:
Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 1 (NMT-C0003)

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