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- ChemComp-DH3: 2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL ... -

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Basic information

EntryDatabase: PDB chemical components / ID: DH3
NameName: 2,4-diamino-5-[3',4'-dimethoxy-5'-(5-carboxyl-1-pentynyl)]benzyl pyrimidine

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Chemical information

Composition
Formula: C19H22N4O4 / Number of atoms: 49 / Formula weight: 370.402 / Formal charge: 0
Others

2fzi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DH3 / Model coordinates PDB-ID: 2FZI
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)CCCC#Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N
CACTVS 3.341COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc2N)N

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SMILES CANONICAL

CACTVS 3.341COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc2N)N

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InChI

InChI 1.03InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23)

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InChIKey

InChI 1.03JAGSWKLZBKKKJP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}hex-5-ynoic acid
OpenEye OEToolkits 1.5.06-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]hex-5-ynoic acid

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PDB entries

Showing all 2 items

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

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

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