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- ChemComp-753: 5-methyl-4-(methylamino)-2-(2-phenylethyl)thieno[2,3-d]pyrimidine... -

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Basic information

EntryDatabase: PDB chemical components / ID: 753
NameName: 5-methyl-4-(methylamino)-2-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid

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Chemical information

Composition
Formula: C17H17N3O2S / Number of atoms: 40 / Formula weight: 327.401 / Formal charge: 0
Others

5t2y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 753 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T2Y
History
Create componentAug 25, 2016
Initial releaseFeb 22, 2017
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 12.01c1(C)c(C(=O)O)sc2c1c(nc(n2)CCc3ccccc3)NC
CACTVS 3.385CNc1nc(CCc2ccccc2)nc3sc(C(O)=O)c(C)c13
OpenEye OEToolkits 2.0.5Cc1c2c(nc(nc2sc1C(=O)O)CCc3ccccc3)NC

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SMILES CANONICAL

CACTVS 3.385CNc1nc(CCc2ccccc2)nc3sc(C(O)=O)c(C)c13
OpenEye OEToolkits 2.0.5Cc1c2c(nc(nc2sc1C(=O)O)CCc3ccccc3)NC

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InChI

InChI 1.03InChI=1S/C17H17N3O2S/c1-10-13-15(18-2)19-12(9-8-11-6-4-3-5-7-11)20-16(13)23-14(10)17(21)22/h3-7H,8-9H2,1-2H3,(H,21,22)(H,18,19,20)

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InChIKey

InChI 1.03WNBAQRWHLIHMSN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-methyl-4-(methylamino)-2-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
OpenEye OEToolkits 2.0.55-methyl-4-(methylamino)-2-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5t2y:
Crystal Structure of C. jejuni PglD in complex with 5-methyl-4-(methylamino)-2-phenethylthieno[2,3-d]pyrimidine-6-carboxylic acid

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