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- ChemComp-VG9: 6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL}-5-METHYLPYRIDO[2,3-D]PYRIMI... -

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Basic information

EntryDatabase: PDB chemical components / ID: VG9
NameName: 6-{[(2,5-diethoxyphenyl)amino]methyl}-5-methylpyrido[2,3-D]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C19H24N6O2 / Number of atoms: 51 / Formula weight: 368.433 / Formal charge: 0
Others

2w3b

Type: non-polymer / Three letter code: VG9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W3B
History
Create componentNov 11, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04n1cc(c(c2c1nc(nc2N)N)C)CNc3cc(OCC)ccc3OCC
CACTVS 3.341CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
OpenEye OEToolkits 1.5.0CCOc1ccc(c(c1)NCc2cnc3c(c2C)c(nc(n3)N)N)OCC

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SMILES CANONICAL

CACTVS 3.341CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
OpenEye OEToolkits 1.5.0CCOc1ccc(c(c1)NCc2cnc3c(c2C)c(nc(n3)N)N)OCC

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InChI

InChI 1.03InChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)

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InChIKey

InChI 1.03KKMWDWUZXFYKLD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-{[(2,5-diethoxyphenyl)amino]methyl}-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.06-[[(2,5-diethoxyphenyl)amino]methyl]-5-methyl-pyrido[3,2-e]pyrimidine-2,4-diamine

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PDB entries

Showing all 2 items

PDB-2w3b:
HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND A LIPOPHILIC ANTIFOLATE SELECTIVE FOR MYCOBACTERIUM AVIUM DHFR, 6-((2,5- DIETHOXYPHENYL)AMINOMETHYL)-2,4-DIAMINO-5-METHYLPYRIDO(2,3-D) PYRIMIDINE (SRI-8686)

PDB-2w3w:
MYCOBACTERIUM AVIUM DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND A LIPOPHILIC ANTIFOLATE SELECTIVE FOR M. AVIUM DHFR, 6-((2,5- DIETHOXYPHENYL)AMINOMETHYL)-2,4-DIAMINO-5-METHYLPYRIDO(2,3-D) PYRIMIDINE (SRI-8686)

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