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- ChemComp-0F7: N-[(benzyloxy)carbonyl]-L-isoleucyl-N-[(1R)-1-(carboxycarbonyl)-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0F7
NameName: N-[(benzyloxy)carbonyl]-L-isoleucyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C25H35F2N3O7 / Number of atoms: 72 / Formula weight: 527.558 / Formal charge: 0
Others

1dy8

PHQ

ILE

LEU

FKI

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0F7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1DY8 / Model coordinates details: not provided / Subcomponent: PHQ, ILE, LEU, FKI
History
Create componentDec 8, 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(O)C(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)CC)CC(C)C)CC(F)F
CACTVS 3.352CC[CH](C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC(F)F)C(=O)C(O)=O

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SMILES CANONICAL

CACTVS 3.352CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O

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InChI

InChI 1.03InChI=1S/C25H35F2N3O7/c1-5-15(4)20(30-25(36)37-13-16-9-7-6-8-10-16)23(33)29-18(11-14(2)3)22(32)28-17(12-19(26)27)21(31)24(34)35/h6-10,14-15,17-20H,5,11-13H2,1-4H3,(H,28,32)(H,29,33)(H,30,36)(H,34,35)/t15-,17-,18-,20-/m0/s1

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InChIKey

InChI 1.03IXLOEMUNKMDCDV-CAIZAGQASA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(benzyloxy)carbonyl]-L-isoleucyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide
OpenEye OEToolkits 1.6.1(3S)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-phenylmethoxycarbonylamino-pentanoyl]amino]pentanoyl]amino]-2-oxo-pentanoic acid

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PDB entries

Showing all 1 items

PDB-1dy8:
Inhibition of the Hepatitis C Virus NS3/4A Protease. The Crystal Structures of Two Protease-Inhibitor Complexes (inhibitor II)

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