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- ChemComp-G4T: ~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-n... -

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Basic information

EntryDatabase: PDB chemical components / ID: G4T
NameName: ~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide

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Chemical information

Composition
Formula: C36H35ClN6O3 / Number of atoms: 81 / Formula weight: 635.154 / Formal charge: 0
Others

6hhg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G4T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HHG
History
Create componentAug 28, 2018
Initial releaseFeb 20, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385CCC(=O)Nc1cc(NC(=O)NC2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6)ccc1Cl
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cc(ccc1Cl)NC(=O)NC2CCN(CC2)Cc3ccc(cc3)c4c(cc5c(n4)C=CNC5=O)c6ccccc6

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1cc(NC(=O)NC2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6)ccc1Cl
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cc(ccc1Cl)NC(=O)NC2CCN(CC2)Cc3ccc(cc3)c4c(cc5c(n4)C=CNC5=O)c6ccccc6

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InChI

InChI 1.03InChI=1S/C36H35ClN6O3/c1-2-33(44)41-32-20-27(12-13-30(32)37)40-36(46)39-26-15-18-43(19-16-26)22-23-8-10-25(11-9-23)34-28(24-6-4-3-5-7-24)21-29-31(42-34)14-17-38-35(29)45/h3-14,17,20-21,26H,2,15-16,18-19,22H2,1H3,(H,38,45)(H,41,44)(H2,39,40,46)

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InChIKey

InChI 1.03JIITZXKZXZZBIZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide

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PDB entries

Showing all 1 items

PDB-6hhg:
Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 27

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