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- ChemComp-CO4: 2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILINO)METHYL]... -

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Basic information

EntryDatabase: PDB chemical components / ID: CO4
NameName: 2,4-diamino-5-methyl-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]pyrido[2,3-D]pyrimidine

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Chemical information

Composition
Formula: C19H24N6O3 / Number of atoms: 52 / Formula weight: 384.432 / Formal charge: 0
Others

1pd8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CO4 / Model coordinates PDB-ID: 1PD8
History
Create componentMay 21, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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)CN(c3cc(OC)c(OC)c(OC)c3)C
CACTVS 3.341COc1cc(cc(OC)c1OC)N(C)Cc2cnc3nc(N)nc(N)c3c2C
OpenEye OEToolkits 1.5.0Cc1c(cnc2c1c(nc(n2)N)N)CN(C)c3cc(c(c(c3)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.341COc1cc(cc(OC)c1OC)N(C)Cc2cnc3nc(N)nc(N)c3c2C
OpenEye OEToolkits 1.5.0Cc1c(cnc2c1c(nc(n2)N)N)C[N@@](C)c3cc(c(c(c3)OC)OC)OC

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InChI

InChI 1.03InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)

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InChIKey

InChI 1.03PEGMMEYCSOZKIT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-methyl-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.05-methyl-6-[[methyl-(3,4,5-trimethoxyphenyl)amino]methyl]pyrido[3,2-e]pyrimidine-2,4-diamine

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PDB entries

Showing all 2 items

PDB-1pd8:
Analysis of Three Crystal Structure Determinations of a 5-Methyl-6-N-Methylanilino Pyridopyrimidine Antifolate Complex with Human Dihydrofolate Reductase

PDB-1pd9:
Analysis of Three Crystal Structure Determinations of a 5-Methyl-6-N-Methylanilino Pyridopyrimidine antifolate Complex with Human Dihydrofolate Reductase

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