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- ChemComp-055: (2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 055
NameName: (2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid

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Chemical information

Composition
Formula: C27H22ClN3O4 / Number of atoms: 57 / Formula weight: 487.934 / Formal charge: 0
Others

3ddw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 55 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DDW
History
Create componentJun 10, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04Clc4cccc(c4NC(=O)Nc3cc1ccccc1cc3C(=O)NC(c2ccccc2)C(=O)O)C
CACTVS 3.341Cc1cccc(Cl)c1NC(=O)Nc2cc3ccccc3cc2C(=O)N[CH](C(O)=O)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1cccc(c1NC(=O)Nc2cc3ccccc3cc2C(=O)NC(c4ccccc4)C(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.341Cc1cccc(Cl)c1NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(O)=O)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1cccc(c1NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](c4ccccc4)C(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C27H22ClN3O4/c1-16-8-7-13-21(28)23(16)31-27(35)29-22-15-19-12-6-5-11-18(19)14-20(22)25(32)30-24(26(33)34)17-9-3-2-4-10-17/h2-15,24H,1H3,(H,30,32)(H,33,34)(H2,29,31,35)/t24-/m0/s1

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InChIKey

InChI 1.03KRIVDSIBMDCVLL-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[3-[(2-chloro-6-methyl-phenyl)carbamoylamino]naphthalen-2-yl]carbonylamino]-2-phenyl-ethanoic acid

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PDB entries

Showing all 1 items

PDB-3ddw:
Crystal structure of glycogen phosphorylase complexed with an anthranilimide based inhibitor GSK055

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