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- ChemComp-DTM: 2,4-DIAMINO-6-[N-(3',4',5'-TRIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO... -

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Basic information

EntryDatabase: PDB chemical components / ID: DTM
NameName: 2,4-diamino-6-[N-(3',4',5'-trimethoxybenzyl)-N-methylamino]pyrido[2,3-D]pyrimidine

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Chemical information

Composition
Formula: C18H22N6O3 / Number of atoms: 49 / Formula weight: 370.406 / Formal charge: 0
Others

1mvs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DTM / Model coordinates PDB-ID: 1MVS
History
Create componentSep 29, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(cc2c1nc(nc2N)N)N(Cc3cc(OC)c(OC)c(OC)c3)C
CACTVS 3.341COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
OpenEye OEToolkits 1.5.0CN(Cc1cc(c(c(c1)OC)OC)OC)c2cc3c(nc(nc3nc2)N)N

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SMILES CANONICAL

CACTVS 3.341COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
OpenEye OEToolkits 1.5.0CN(Cc1cc(c(c(c1)OC)OC)OC)c2cc3c(nc(nc3nc2)N)N

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InChI

InChI 1.03InChI=1S/C18H22N6O3/c1-24(9-10-5-13(25-2)15(27-4)14(6-10)26-3)11-7-12-16(19)22-18(20)23-17(12)21-8-11/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)

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InChIKey

InChI 1.03PUOZHLHNKHRTOW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~6~-methyl-N~6~-(3,4,5-trimethoxybenzyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine
OpenEye OEToolkits 1.5.0N6-methyl-N6-[(3,4,5-trimethoxyphenyl)methyl]pyrido[5,6-e]pyrimidine-2,4,6-triamine

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PDB entries

Showing all 2 items

PDB-1mvs:
Analysis of Two Polymorphic Forms of a Pyrido[2,3-d]pyrimidine N9-C10 Reverse-Bridge Antifolate Binary Complex with Human Dihydrofolate Reductase

PDB-1mvt:
Analysis of Two Polymorphic Forms of a Pyrido[2,3-d]pyrimidine N9-C10 Reverse-Bridge Antifolate Binary Complex with Human Dihydrofolate Reductase

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