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- ChemComp-25D: 2-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}napht... -

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Basic information

EntryDatabase: PDB chemical components / ID: 25D
NameName: 2-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-D-alanine

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Chemical information

Composition
Formula: C30H35N3O4 / Number of atoms: 72 / Formula weight: 501.617 / Formal charge: 0
Others

3dd1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 25D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DD1
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)Nc3cc4c(cc3C(=O)NC(C(=O)O)(C)C2CCCCC2)cccc4
CACTVS 3.341Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C](C)(C4CCCCC4)C(O)=O)c(C)c1
OpenEye OEToolkits 1.5.0Cc1cc(c(c(c1)C)NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C)(C4CCCCC4)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.341Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@](C)(C4CCCCC4)C(O)=O)c(C)c1
OpenEye OEToolkits 1.5.0Cc1cc(c(c(c1)C)NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@](C)(C4CCCCC4)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C30H35N3O4/c1-18-14-19(2)26(20(3)15-18)32-29(37)31-25-17-22-11-9-8-10-21(22)16-24(25)27(34)33-30(4,28(35)36)23-12-6-5-7-13-23/h8-11,14-17,23H,5-7,12-13H2,1-4H3,(H,33,34)(H,35,36)(H2,31,32,37)/t30-/m0/s1

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InChIKey

InChI 1.03ZYHGLTOSKWXGQM-PMERELPUSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-D-alanine
OpenEye OEToolkits 1.5.0(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalen-2-yl]carbonylamino]propanoic acid

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PDB entries

Showing all 1 items

PDB-3dd1:
Crystal structure of glycogen phophorylase complexed with an anthranilimide based inhibitor GSK254

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