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- ChemComp-D2R: 6-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: D2R
NameName: 6-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl}hex-5-ynoic acid
Synonyms: 2,4-Diamino--5-methyl-6-[2'-(4-carboxy-1-pentynyl)-5'-methoxybenzyl]pyrido[2,3-d]pyrimidine

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Chemical information

Composition
Formula: C22H23N5O3 / Number of atoms: 53 / Formula weight: 405.45 / Formal charge: 0
Others

3td8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D2R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TD8
History
Create componentAug 24, 2011
Modify synonymsMar 13, 2021
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 12.01O=C(O)CCCC#Cc1ccc(OC)cc1Cc2c(c3c(nc2)nc(nc3N)N)C
CACTVS 3.370COc1ccc(C#CCCCC(O)=O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
OpenEye OEToolkits 1.7.2Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3C#CCCCC(=O)O)OC

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SMILES CANONICAL

CACTVS 3.370COc1ccc(C#CCCCC(O)=O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
OpenEye OEToolkits 1.7.2Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3C#CCCCC(=O)O)OC

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InChI

InChI 1.03InChI=1S/C22H23N5O3/c1-13-16(12-25-21-19(13)20(23)26-22(24)27-21)10-15-11-17(30-2)9-8-14(15)6-4-3-5-7-18(28)29/h8-9,11-12H,3,5,7,10H2,1-2H3,(H,28,29)(H4,23,24,25,26,27)

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InChIKey

InChI 1.03MAWHZPJVFGJFTF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl}hex-5-ynoic acid
OpenEye OEToolkits 1.7.26-[2-[[2,4-bis(azanyl)-5-methyl-pyrido[2,3-d]pyrimidin-6-yl]methyl]-4-methoxy-phenyl]hex-5-ynoic acid

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PDB entries

Showing all 1 items

PDB-3td8:
Structural Analysis of Pneumocystis carinii Dihydrofolate Reductase Complex with NADPH and 2,4-diamino-5-methyl-6-[2'-(4-carboxy-1-pentynyl)-5'-methoxybenzyl]pyrido[2,3-d]pyrimidine

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