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- ChemComp-D2O: 6-[2-methoxy-5-(2-phenylethoxy)benzyl]-5-methylpyrido[2,3-d]pyrim... -

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Basic information

EntryDatabase: PDB chemical components / ID: D2O
NameName: 6-[2-methoxy-5-(2-phenylethoxy)benzyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C24H25N5O2 / Number of atoms: 56 / Formula weight: 415.488 / Formal charge: 0
Others

3nzc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D2O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NZC
History
Create componentJul 29, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 12.01n1cc(c(c2c1nc(nc2N)N)C)Cc4cc(OCCc3ccccc3)ccc4OC
CACTVS 3.370COc1ccc(OCCc2ccccc2)cc1Cc3cnc4nc(N)nc(N)c4c3C
OpenEye OEToolkits 1.7.0Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OCCc4ccccc4

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SMILES CANONICAL

CACTVS 3.370COc1ccc(OCCc2ccccc2)cc1Cc3cnc4nc(N)nc(N)c4c3C
OpenEye OEToolkits 1.7.0Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OCCc4ccccc4

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InChI

InChI 1.03InChI=1S/C24H25N5O2/c1-15-18(14-27-23-21(15)22(25)28-24(26)29-23)12-17-13-19(8-9-20(17)30-2)31-11-10-16-6-4-3-5-7-16/h3-9,13-14H,10-12H2,1-2H3,(H4,25,26,27,28,29)

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InChIKey

InChI 1.03VSDLZXWDJQMRIQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[2-methoxy-5-(2-phenylethoxy)benzyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.06-[(2-methoxy-5-phenethyloxy-phenyl)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-3nzc:
Structural Analysis of Pneumocystis carinii and Human DHFR Complexes with NADPH and a Series of Five Potent 5-(omega-carboxy(alkyloxy)pyrido[2,3-d]pyridine Derivativea

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