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- ChemComp-D2N: ethyl 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: D2N
NameName: ethyl 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoate

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Chemical information

Composition
Formula: C24H31N5O4 / Number of atoms: 64 / Formula weight: 453.534 / Formal charge: 0
Others

3nzb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D2N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NZB
History
Create componentJul 29, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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 12.01O=C(OCC)CCCCCOc1cc(c(OC)cc1)Cc2c(c3c(nc2)nc(nc3N)N)C
CACTVS 3.370CCOC(=O)CCCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
OpenEye OEToolkits 1.7.0CCOC(=O)CCCCCOc1ccc(c(c1)Cc2cnc3c(c2C)c(nc(n3)N)N)OC

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SMILES CANONICAL

CACTVS 3.370CCOC(=O)CCCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
OpenEye OEToolkits 1.7.0CCOC(=O)CCCCCOc1ccc(c(c1)Cc2cnc3c(c2C)c(nc(n3)N)N)OC

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InChI

InChI 1.03InChI=1S/C24H31N5O4/c1-4-32-20(30)8-6-5-7-11-33-18-9-10-19(31-3)16(13-18)12-17-14-27-23-21(15(17)2)22(25)28-24(26)29-23/h9-10,13-14H,4-8,11-12H2,1-3H3,(H4,25,26,27,28,29)

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InChIKey

InChI 1.03FGBRLIYQKRWOSO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoate
OpenEye OEToolkits 1.7.0ethyl 6-[3-[[2,4-bis(azanyl)-5-methyl-pyrido[2,3-d]pyrimidin-6-yl]methyl]-4-methoxy-phenoxy]hexanoate

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PDB entries

Showing all 1 items

PDB-3nzb:
Structural Analysis of Pneumocystis carinii and Human DHFR Complexes with NADPH and a Series of Potent 5-(omega-carboxyl(alkyloxy)pyrido[2,-d]pyrimidine Derivatives

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