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- ChemComp-ZZ6: 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-C... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZZ6
NameName: 2-amino-4-(2,4-dichlorophenyl)-N-ethylthieno[2,3-D]pyrimidine-6-carboxamide

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Chemical information

Composition
Formula: C15H12Cl2N4OS / Number of atoms: 35 / Formula weight: 367.253 / Formal charge: 0
Others

2wi6

Type: non-polymer / Three letter code: ZZ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WI6
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 10.04Clc3ccc(c1nc(nc2sc(cc12)C(=O)NCC)N)c(Cl)c3
CACTVS 3.352CCNC(=O)c1sc2nc(N)nc(c3ccc(Cl)cc3Cl)c2c1
OpenEye OEToolkits 1.6.1CCNC(=O)c1cc2c(nc(nc2s1)N)c3ccc(cc3Cl)Cl

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SMILES CANONICAL

CACTVS 3.352CCNC(=O)c1sc2nc(N)nc(c3ccc(Cl)cc3Cl)c2c1
OpenEye OEToolkits 1.6.1CCNC(=O)c1cc2c(nc(nc2s1)N)c3ccc(cc3Cl)Cl

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InChI

InChI 1.03InChI=1S/C15H12Cl2N4OS/c1-2-19-13(22)11-6-9-12(20-15(18)21-14(9)23-11)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,19,22)(H2,18,20,21)

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InChIKey

InChI 1.03YPEOXUOUTBMBCX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-amino-4-(2,4-dichlorophenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits 1.6.12-amino-4-(2,4-dichlorophenyl)-N-ethyl-thieno[5,4-d]pyrimidine-6-carboxamide

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PDB entries

Showing all 1 items

PDB-2wi6:
Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone

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