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- ChemComp-IYX: 1-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]methanediamine -

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Basic information

EntryDatabase: PDB chemical components / ID: IYX
NameName: 1-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]methanediamine

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Chemical information

Composition
Formula: C17H18N2O2S / Number of atoms: 40 / Formula weight: 314.402 / Formal charge: 0
Others

3lc3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IYX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LC3
History
Create componentJan 22, 2010
Modify aromatic flagJun 4, 2011
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

CACTVS 3.352COc1ccc(cc1OC)c2ccc3sc(cc3c2)C(N)N
OpenEye OEToolkits 1.7.0COc1ccc(cc1OC)c2ccc3c(c2)cc(s3)C(N)N

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SMILES CANONICAL

CACTVS 3.352COc1ccc(cc1OC)c2ccc3sc(cc3c2)C(N)N
OpenEye OEToolkits 1.7.0COc1ccc(cc1OC)c2ccc3c(c2)cc(s3)C(N)N

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InChI

InChI 1.03InChI=1S/C17H18N2O2S/c1-20-13-5-3-11(8-14(13)21-2)10-4-6-15-12(7-10)9-16(22-15)17(18)19/h3-9,17H,18-19H2,1-2H3

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InChIKey

InChI 1.03XZOIHOQTJVDJCE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]methanediamine

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PDB entries

Showing all 1 items

PDB-3lc3:
Benzothiophene Inhibitors of Factor IXa

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