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- ChemComp-G4Q: ~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: G4Q
NameName: ~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide

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Chemical information

Composition
Formula: C34H33N5O2 / Number of atoms: 74 / Formula weight: 543.658 / Formal charge: 0
Others

6hhh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G4Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HHH
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)Nc1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6
OpenEye OEToolkits 2.0.6CCC(=O)Nc1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)c4c(cc5c(n4)C=CNC5=O)c6ccccc6

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6
OpenEye OEToolkits 2.0.6CCC(=O)Nc1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)c4c(cc5c(n4)C=CNC5=O)c6ccccc6

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InChI

InChI 1.03InChI=1S/C34H33N5O2/c1-2-32(40)36-27-12-14-28(15-13-27)39-20-18-38(19-21-39)23-24-8-10-26(11-9-24)33-29(25-6-4-3-5-7-25)22-30-31(37-33)16-17-35-34(30)41/h3-17,22H,2,18-21,23H2,1H3,(H,35,41)(H,36,40)

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InChIKey

InChI 1.03QCTYKYAJKIOMDJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6hhh:
Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 31

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