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- ChemComp-H0T: [2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: H0T
NameName: [2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

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Chemical information

Composition
Formula: C28H28N6O3S / Number of atoms: 66 / Formula weight: 528.625 / Formal charge: 0
Others

5od7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H0T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OD7
History
Create componentOct 29, 2018
Initial releaseNov 21, 2018
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 3.385CN1CCN(CC1)[S](=O)(=O)c2ccccc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3
OpenEye OEToolkits 2.0.6CN1CCN(CC1)S(=O)(=O)c2ccccc2c3ccc4c(c3)c(nc(n4)N)C(=O)N5Cc6ccccc6C5

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)[S](=O)(=O)c2ccccc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3
OpenEye OEToolkits 2.0.6CN1CCN(CC1)S(=O)(=O)c2ccccc2c3ccc4c(c3)c(nc(n4)N)C(=O)N5Cc6ccccc6C5

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InChI

InChI 1.03InChI=1S/C28H28N6O3S/c1-32-12-14-34(15-13-32)38(36,37)25-9-5-4-8-22(25)19-10-11-24-23(16-19)26(31-28(29)30-24)27(35)33-17-20-6-2-3-7-21(20)18-33/h2-11,16H,12-15,17-18H2,1H3,(H2,29,30,31)

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InChIKey

InChI 1.03XSLSHMZZJCYUEM-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

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PDB entries

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PDB-5od7:
Hsp90 inhibitor desolvation as a rationale to steer on-rates and impact residence time

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