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- ChemComp-MCV: 5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: MCV
NameName: 5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C16H18N4O2S / Number of atoms: 41 / Formula weight: 330.405 / Formal charge: 0
Others

3mcv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MCV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MCV
History
Create componentApr 9, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 12.01n1c(c2c(nc1N)scc2CCc3cc(OC)ccc3OC)N
CACTVS 3.370COc1ccc(OC)c(CCc2csc3nc(N)nc(N)c23)c1
OpenEye OEToolkits 1.7.0COc1ccc(c(c1)CCc2csc3c2c(nc(n3)N)N)OC

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SMILES CANONICAL

CACTVS 3.370COc1ccc(OC)c(CCc2csc3nc(N)nc(N)c23)c1
OpenEye OEToolkits 1.7.0COc1ccc(c(c1)CCc2csc3c2c(nc(n3)N)N)OC

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InChI

InChI 1.03InChI=1S/C16H18N4O2S/c1-21-11-5-6-12(22-2)9(7-11)3-4-10-8-23-15-13(10)14(17)19-16(18)20-15/h5-8H,3-4H2,1-2H3,(H4,17,18,19,20)

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InChIKey

InChI 1.03XJFDLPAAAIBWID-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.05-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-3mcv:
Structure of PTR1 from Trypanosoma brucei in ternary complex with 2,4-diamino-5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]-pyrimidine and NADP+

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