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- ChemComp-7HH: N-{3-[(benzenecarbonyl)amino]-4-[(4-chlorophenyl)methoxy]benzene-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7HH
NameName: N-{3-[(benzenecarbonyl)amino]-4-[(4-chlorophenyl)methoxy]benzene-1-carbonyl}glycine

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Chemical information

Composition
Formula: C23H19ClN2O5 / Number of atoms: 50 / Formula weight: 438.86 / Formal charge: 0
Others

5trk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7HH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TRK
History
Create componentOct 28, 2016
Initial releaseNov 30, 2016
External linksUniChem / ChemSpider / ChEMBL / 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 12.01N(CC(O)=O)C(c1ccc(c(c1)NC(=O)c2ccccc2)OCc3ccc(cc3)Cl)=O
CACTVS 3.385OC(=O)CNC(=O)c1ccc(OCc2ccc(Cl)cc2)c(NC(=O)c3ccccc3)c1
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)Nc2cc(ccc2OCc3ccc(cc3)Cl)C(=O)NCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CNC(=O)c1ccc(OCc2ccc(Cl)cc2)c(NC(=O)c3ccccc3)c1
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)Nc2cc(ccc2OCc3ccc(cc3)Cl)C(=O)NCC(=O)O

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InChI

InChI 1.03InChI=1S/C23H19ClN2O5/c24-18-9-6-15(7-10-18)14-31-20-11-8-17(22(29)25-13-21(27)28)12-19(20)26-23(30)16-4-2-1-3-5-16/h1-12H,13-14H2,(H,25,29)(H,26,30)(H,27,28)

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InChIKey

InChI 1.03OZHVJQLMONFGDW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(benzenecarbonyl)amino]-4-[(4-chlorophenyl)methoxy]benzene-1-carbonyl}glycine
OpenEye OEToolkits 2.0.62-[[3-benzamido-4-[(4-chlorophenyl)methoxy]phenyl]carbonylamino]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5trk:
CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA- DEPENDENT RNA POLYMERASE IN COMPLEX WITH N-{3-[(benzenecarbonyl)amino]-4-[(4-chlorophenyl)methoxy]benzene-1-carbonyl}glycine

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