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- ChemComp-SNX: 2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: SNX
NameName: 2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide

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Chemical information

Composition
Formula: C22H23N3O3 / Number of atoms: 51 / Formula weight: 377.436 / Formal charge: 0
Others

3d0b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SNX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D0B
History
Create componentMay 5, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / DrugBank / PubChem / 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 10.04O=C(N)c1ccc(cc1NCCOC)n3c4c(c2C(=O)CCCc23)cccc4
CACTVS 3.341COCCNc1cc(ccc1C(N)=O)n2c3CCCC(=O)c3c4ccccc24
OpenEye OEToolkits 1.5.0COCCNc1cc(ccc1C(=O)N)n2c3ccccc3c4c2CCCC4=O

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SMILES CANONICAL

CACTVS 3.341COCCNc1cc(ccc1C(N)=O)n2c3CCCC(=O)c3c4ccccc24
OpenEye OEToolkits 1.5.0COCCNc1cc(ccc1C(=O)N)n2c3ccccc3c4c2CCCC4=O

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InChI

InChI 1.03InChI=1S/C22H23N3O3/c1-28-12-11-24-17-13-14(9-10-15(17)22(23)27)25-18-6-3-2-5-16(18)21-19(25)7-4-8-20(21)26/h2-3,5-6,9-10,13,24H,4,7-8,11-12H2,1H3,(H2,23,27)

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InChIKey

InChI 1.03XQKFKSJUBJPOLY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide
OpenEye OEToolkits 1.5.02-(2-methoxyethylamino)-4-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)benzamide

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PDB entries

Showing all 1 items

PDB-3d0b:
Crystal Structure of Benzamide Tetrahydro-4H-carbazol-4-one bound to Hsp90

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