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- ChemComp-DVP: METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPE... -

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Basic information

EntryDatabase: PDB chemical components / ID: DVP
NameName: methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)piperidine-4-carboxylate
Synonyms: 1-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYL}-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER

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Chemical information

Composition
Formula: C21H24N8O3 / Number of atoms: 56 / Formula weight: 436.467 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: DVP
History
Create componentAug 31, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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(NCc1nc2c(nc1)nc(nc2N)N)cc3)N4CCC(C(=O)OC)CC4
CACTVS 3.341COC(=O)C1CCN(CC1)C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2
OpenEye OEToolkits 1.5.0COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)NCc3cnc4c(n3)c(nc(n4)N)N

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SMILES CANONICAL

CACTVS 3.341COC(=O)C1CCN(CC1)C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2
OpenEye OEToolkits 1.5.0COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)NCc3cnc4c(n3)c(nc(n4)N)N

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InChI

InChI 1.03InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)

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InChIKey

InChI 1.03NYNAFINLHQEHKU-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

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PDB-3h4v:
Selective screening and design to identify inhibitors of leishmania major pteridine reductase 1

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