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- ChemComp-AG6: N-[(benzyloxy)carbonyl]-L-alpha-glutamyl-N-[(1S)-4-oxo-4-phenyl-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: AG6
NameName: N-[(benzyloxy)carbonyl]-L-alpha-glutamyl-N-[(1S)-4-oxo-4-phenyl-1-propylbut-2-en-1-yl]-L-phenylalaninamide

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Chemical information

Composition
Formula: C35H39N3O7 / Number of atoms: 84 / Formula weight: 613.7 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: AG6 / Ideal coordinates details: Corina
History
Create componentFeb 23, 2009
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

CACTVS 3.352CCC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CCC(O)=O)NC(=O)OCc2ccccc2)C=CC(=O)c3ccccc3
OpenEye OEToolkits 1.6.1CCCC(C=CC(=O)c1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)C(CCC(=O)O)NC(=O)OCc3ccccc3

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SMILES CANONICAL

CACTVS 3.352CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc2ccccc2)\C=C/C(=O)c3ccccc3
OpenEye OEToolkits 1.6.1CCC[C@@H](C=CC(=O)c1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc3ccccc3

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InChI

InChI 1.03InChI=1S/C35H39N3O7/c1-2-12-28(19-21-31(39)27-17-10-5-11-18-27)36-34(43)30(23-25-13-6-3-7-14-25)37-33(42)29(20-22-32(40)41)38-35(44)45-24-26-15-8-4-9-16-26/h3-11,13-19,21,28-30H,2,12,20,22-24H2,1H3,(H,36,43)(H,37,42)(H,38,44)(H,40,41)/t28-,29-,30-/m0/s1

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InChIKey

InChI 1.03LKWUEIKYVLZLJI-DTXPUJKBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(4S)-1-oxo-1-phenyl-hept-2-en-4-yl]amino]-3-phenyl-propan-2-yl]amino]-4-(phenylmethoxycarbonylamino)pentanoic acid

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PDB-3frz:
Crystal Structure of HCV NS5B RNA polymerase in complex with PF868554

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