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- ChemComp-26B: O-tert-butyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}napht... -

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Basic information

EntryDatabase: PDB chemical components / ID: 26B
NameName: O-tert-butyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-L-threonine

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Chemical information

Composition
Formula: C29H35N3O5 / Number of atoms: 72 / Formula weight: 505.605 / Formal charge: 0
Others

3dds

THR

Type: L-peptide COOH carboxy terminus / PDB classification: ATOMP / One letter code: T / Three letter code: 26B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DDS / Parent comp.: THR
History
Create componentJun 10, 2008
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

ACDLabs 10.04O=C(Nc1c(cc(cc1C)C)C)Nc3cc2ccccc2cc3C(=O)NC(C(=O)O)C(OC(C)(C)C)C
CACTVS 3.341C[CH](OC(C)(C)C)[CH](NC(=O)c1cc2ccccc2cc1NC(=O)Nc3c(C)cc(C)cc3C)C(O)=O
OpenEye OEToolkits 1.5.0Cc1cc(c(c(c1)C)NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(C)OC(C)(C)C)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.341C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc3c(C)cc(C)cc3C)C(O)=O
OpenEye OEToolkits 1.5.0Cc1cc(c(c(c1)C)NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C29H35N3O5/c1-16-12-17(2)24(18(3)13-16)32-28(36)30-23-15-21-11-9-8-10-20(21)14-22(23)26(33)31-25(27(34)35)19(4)37-29(5,6)7/h8-15,19,25H,1-7H3,(H,31,33)(H,34,35)(H2,30,32,36)/t19-,25+/m1/s1

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InChIKey

InChI 1.03SIVVDUDKHBTSKI-CLOONOSVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04O-tert-butyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-L-threonine
OpenEye OEToolkits 1.5.0(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalen-2-yl]carbonylamino]butanoic acid

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PDB entries

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PDB-3dds:
Crystal structure of glycogen phosphorylase complexed with an anthranilimide based inhibitor GSK261

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