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- ChemComp-ZZ5: 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CAR... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZZ5
NameName: 3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-B]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C17H15N5O2S / Number of atoms: 40 / Formula weight: 353.398 / Formal charge: 0
Others

2wi5

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZZ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WI5
History
Create componentMay 8, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 10.04N#Cc1c(c2c(nc1N)sc(c2N)C(=O)N)c3ccc(OCC)cc3
CACTVS 3.352CCOc1ccc(cc1)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23
OpenEye OEToolkits 1.6.1CCOc1ccc(cc1)c2c(c(nc3c2c(c(s3)C(=O)N)N)N)C#N

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SMILES CANONICAL

CACTVS 3.352CCOc1ccc(cc1)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23
OpenEye OEToolkits 1.6.1CCOc1ccc(cc1)c2c(c(nc3c2c(c(s3)C(=O)N)N)N)C#N

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InChI

InChI 1.03InChI=1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23)

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InChIKey

InChI 1.03UOPQHPBCVYHSFF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
OpenEye OEToolkits 1.6.13,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[4,5-e]pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2wi5:
Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone

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