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- ChemComp-H2E: 2-morpholin-4-yl-6-[7-[(2~{R})-1-morpholin-4-ylpropan-2-yl]oxy-9~... -

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Basic information

EntryDatabase: PDB chemical components / ID: H2E
NameName: 2-morpholin-4-yl-6-[7-[(2~{R})-1-morpholin-4-ylpropan-2-yl]oxy-9~{H}-thioxanthen-4-yl]pyran-4-one

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Chemical information

Composition
Formula: C29H32N2O5S / Number of atoms: 69 / Formula weight: 520.64 / Formal charge: 0
Others

6i3u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H2E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6I3U
History
Create componentNov 8, 2018
Initial releaseMar 20, 2019
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 3.385C[CH](CN1CCOCC1)Oc2ccc3Sc4c(Cc3c2)cccc4C5=CC(=O)C=C(O5)N6CCOCC6
OpenEye OEToolkits 2.0.6CC(CN1CCOCC1)Oc2ccc3c(c2)Cc4cccc(c4S3)C5=CC(=O)C=C(O5)N6CCOCC6

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SMILES CANONICAL

CACTVS 3.385C[C@H](CN1CCOCC1)Oc2ccc3Sc4c(Cc3c2)cccc4C5=CC(=O)C=C(O5)N6CCOCC6
OpenEye OEToolkits 2.0.6C[C@H](CN1CCOCC1)Oc2ccc3c(c2)Cc4cccc(c4S3)C5=CC(=O)C=C(O5)N6CCOCC6

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InChI

InChI 1.03InChI=1S/C29H32N2O5S/c1-20(19-30-7-11-33-12-8-30)35-24-5-6-27-22(16-24)15-21-3-2-4-25(29(21)37-27)26-17-23(32)18-28(36-26)31-9-13-34-14-10-31/h2-6,16-18,20H,7-15,19H2,1H3/t20-/m1/s1

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InChIKey

InChI 1.03HRZBUHAVTBTHTM-HXUWFJFHSA-N

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PDB entries

Showing all 1 items

PDB-6i3u:
Optimization of potent and selective ATM inhibitors suitable for a proof-of-concept study in Huntington's disease models

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