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- ChemComp-JZW: [3-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: JZW
NameName: [3-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methanol

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Chemical information

Composition
Formula: C23H29N5O4S2 / Number of atoms: 63 / Formula weight: 503.637 / Formal charge: 0
Others

3l13

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JZW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L13
History
Create componentJan 11, 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 3.352C[S](=O)(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5cccc(CO)c5
OpenEye OEToolkits 1.7.0CS(=O)(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c4cccc(c4)CO)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.352C[S](=O)(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5cccc(CO)c5
OpenEye OEToolkits 1.7.0CS(=O)(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c4cccc(c4)CO)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C23H29N5O4S2/c1-34(30,31)28-7-5-26(6-8-28)15-19-14-20-21(33-19)23(27-9-11-32-12-10-27)25-22(24-20)18-4-2-3-17(13-18)16-29/h2-4,13-14,29H,5-12,15-16H2,1H3

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InChIKey

InChI 1.03UTNWCQOGZIRULH-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-2-yl]phenyl]methanol

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PDB entries

Showing all 1 items

PDB-3l13:
Crystal Structures of Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors

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