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- ChemComp-DH1: 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: DH1
NameName: 2,4-diamino-5-[2-methoxy-5-(4-carboxybutyloxy)benzyl]pyrimidine

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Chemical information

Composition
Formula: C17H22N4O4 / Number of atoms: 47 / Formula weight: 346.381 / Formal charge: 0
Others

2fzh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DH1 / Model coordinates PDB-ID: 2FZH
History
Create componentFeb 15, 2006
Modify descriptorJun 4, 2011
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(O)CCCCOc1cc(c(OC)cc1)Cc2cnc(nc2N)N
CACTVS 3.341COc1ccc(OCCCCC(O)=O)cc1Cc2cnc(N)nc2N
OpenEye OEToolkits 1.5.0COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.341COc1ccc(OCCCCC(O)=O)cc1Cc2cnc(N)nc2N
OpenEye OEToolkits 1.5.0COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C17H22N4O4/c1-24-14-6-5-13(25-7-3-2-4-15(22)23)9-11(14)8-12-10-20-17(19)21-16(12)18/h5-6,9-10H,2-4,7-8H2,1H3,(H,22,23)(H4,18,19,20,21)

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InChIKey

InChI 1.03ALDCXILJAYAUTH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy}pentanoic acid
OpenEye OEToolkits 1.5.05-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy-phenoxy]pentanoic acid

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PDB entries

Showing all 5 items

PDB-2fzh:
New Insights into Dihydrofolate Reductase Interactions: Analysis of Pneumocystis carinii and Mouse DHFR Complexes with NADPH and Two Highly Potent Trimethoprim Derivatives

PDB-3f8y:
Correlations of Human Dihydrofolate Reductase with Structural Data for Human Active Site Mutant Enzyme Complexes

PDB-3f8z:
Human Dihydrofolate Reductase Structural Data with Active Site Mutant Enzyme Complexes

PDB-3f91:
Structural Data for Human Active Site Mutant Enzyme Complexes

PDB-3fs6:
Correlations of Inhibitor Kinetics for Pneumocystis jirovecii and Human Dihydrofolate Reductase with Structural Data for Human Active Site Mutant Enzyme Complexes

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