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- ChemComp-MXA: 6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: MXA
NameName: 6-(2,5-dimethoxy-benzyl)-5-methyl-pyrido[2,3-D]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C17H19N5O2 / Number of atoms: 43 / Formula weight: 325.365 / Formal charge: 0
Others

1dlr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MXA / Model coordinates PDB-ID: 1DLR
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / DrugBank / GtoPharmacology / HMDB / 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)Cc3cc(OC)ccc3OC
CACTVS 3.341COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
OpenEye OEToolkits 1.5.0Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC

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SMILES CANONICAL

CACTVS 3.341COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
OpenEye OEToolkits 1.5.0Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC

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InChI

InChI 1.03InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)

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InChIKey

InChI 1.03VJXSSYDSOJBUAV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-(2,5-dimethoxybenzyl)-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.06-[(2,5-dimethoxyphenyl)methyl]-5-methyl-pyrido[3,2-e]pyrimidine-2,4-diamine

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PDB entries

Showing all 2 items

PDB-1dlr:
METHOTREXATE-RESISTANT VARIANTS OF HUMAN DIHYDROFOLATE REDUCTASE WITH SUBSTITUTION OF LEUCINE 22: KINETICS, CRYSTALLOGRAPHY AND POTENTIAL AS SELECTABLE MARKERS

PDB-1u71:
Understanding the Role of Leu22 Variants in Methotrexate Resistance: Comparison of Wild-type and Leu22Arg Variant Mouse and Human Dihydrofolate Reductase Ternary Crystal Complexes with Methotrexate and NADPH

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