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- ChemComp-GG4: (2S,3AS,7AS)-1-[(2S)-2-{[(2S)-2-CYCLOHEXYL-2-({[(2R)-4-NITRO-2H-P... -

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Basic information

EntryDatabase: PDB chemical components / ID: GG4
NameName: (2S,3as,7as)-1-[(2S)-2-{[(2S)-2-cyclohexyl-2-({[(2R)-4-nitro-2H-pyrrol-2-yl]carbonyl}amino)acetyl]amino}-3,3-dimethylbutanoyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl] ...Name: (2S,3as,7as)-1-[(2S)-2-{[(2S)-2-cyclohexyl-2-({[(2R)-4-nitro-2H-pyrrol-2-yl]carbonyl}amino)acetyl]amino}-3,3-dimethylbutanoyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]butyl}octahydro-1H-indole-2-carboxamide

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Chemical information

Composition
Formula: C37H57N7O8 / Number of atoms: 109 / Formula weight: 727.891 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: GG4 / Ideal coordinates details: Corina V3.40
History
Create componentApr 30, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C(NC(C(=O)NC(C(=O)N2C(C(=O)NC(C(O)C(=O)NC1CC1)CCC)CC3CCCCC23)C(C)(C)C)C4CCCCC4)C5N=CC([N+](=O)[O-])=C5
CACTVS 3.341CCC[CH](NC(=O)[CH]1C[CH]2CCCC[CH]2N1C(=O)[CH](NC(=O)[CH](NC(=O)[CH]3C=C(C=N3)[N+]([O-])=O)C4CCCCC4)C(C)(C)C)[CH](O)C(=O)NC5CC5
OpenEye OEToolkits 1.5.0CCCC(C(C(=O)NC1CC1)O)NC(=O)C2CC3CCCCC3N2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)C5C=C(C=N5)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]3C=C(C=N3)[N+]([O-])=O)C4CCCCC4)C(C)(C)C)[C@@H](O)C(=O)NC5CC5
OpenEye OEToolkits 1.5.0CCC[C@@H]([C@H](C(=O)NC1CC1)O)NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5C=C(C=N5)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C37H57N7O8/c1-5-11-25(30(45)35(49)39-23-16-17-23)40-33(47)28-18-22-14-9-10-15-27(22)43(28)36(50)31(37(2,3)4)42-34(48)29(21-12-7-6-8-13-21)41-32(46)26-19-24(20-38-26)44(51)52/h19-23,25-31,45H,5-18H2,1-4H3,(H,39,49)(H,40,47)(H,41,46)(H,42,48)/t22-,25-,26+,27-,28-,29-,30+,31+/m0/s1

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InChIKey

InChI 1.03HXPWPXJRIXYIRJ-MGNUMPGCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,3aS,7aS)-1-[(2S)-2-{[(2S)-2-cyclohexyl-2-({[(2R)-4-nitro-2H-pyrrol-2-yl]carbonyl}amino)acetyl]amino}-3,3-dimethylbutanoyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]butyl}octahydro-1H-indole-2-carboxamide (non-preferred name)
OpenEye OEToolkits 1.5.0(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-nitro-2H-pyrrol-2-yl)carbonylamino]ethanoyl]amino]-3,3-dimethyl-butanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

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PDB-2p59:
Crystal Structure of Hepatitis C Virus NS3.4A protease

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