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- ChemComp-3T8: N~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-N~2~,N... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3T8
NameName: N~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-N~2~,N~8~-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide

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Chemical information

Composition
Formula: C28H29ClN4O4S / Number of atoms: 67 / Formula weight: 553.072 / Formal charge: 0
Others

3t8m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3T8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T8M
History
Create componentAug 8, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01O=C(N1CCN(C)CC1)c2ccc(c(Cl)c2)N(C(=O)c4sc3c5ccc(C(=O)NC)cc5OCCc3c4)C
CACTVS 3.370CNC(=O)c1ccc2c(OCCc3cc(sc23)C(=O)N(C)c4ccc(cc4Cl)C(=O)N5CCN(C)CC5)c1
OpenEye OEToolkits 1.7.2CNC(=O)c1ccc-2c(c1)OCCc3c2sc(c3)C(=O)N(C)c4ccc(cc4Cl)C(=O)N5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.370CNC(=O)c1ccc2c(OCCc3cc(sc23)C(=O)N(C)c4ccc(cc4Cl)C(=O)N5CCN(C)CC5)c1
OpenEye OEToolkits 1.7.2CNC(=O)c1ccc-2c(c1)OCCc3c2sc(c3)C(=O)N(C)c4ccc(cc4Cl)C(=O)N5CCN(CC5)C

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InChI

InChI 1.03InChI=1S/C28H29ClN4O4S/c1-30-26(34)18-4-6-20-23(15-18)37-13-8-17-16-24(38-25(17)20)28(36)32(3)22-7-5-19(14-21(22)29)27(35)33-11-9-31(2)10-12-33/h4-7,14-16H,8-13H2,1-3H3,(H,30,34)

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InChIKey

InChI 1.03TVUWQOATJJJPPP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-N~2~,N~8~-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide
OpenEye OEToolkits 1.7.2N2-[2-chloranyl-4-(4-methylpiperazin-1-yl)carbonyl-phenyl]-N2,N8-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide

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PDB entries

Showing all 1 items

PDB-3t8m:
Rational Design of PI3K-alpha Inhibitors that Exhibit Selectivity Over the PI3K-beta Isoform

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