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- ChemComp-M66: (1R,2S,5S)-3-{(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[({(1S)-2,2-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: M66
NameName: (1R,2S,5S)-3-{(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[({(1S)-2,2-dimethyl-1-[(2-oxopiperidin-1-yl)methyl]propyl}carbamoyl)amino]acetyl}-6,6-dimethyl-N-{(1S)-1-[oxo(prop-2-en-1-ylamino)acetyl] ...Name: (1R,2S,5S)-3-{(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[({(1S)-2,2-dimethyl-1-[(2-oxopiperidin-1-yl)methyl]propyl}carbamoyl)amino]acetyl}-6,6-dimethyl-N-{(1S)-1-[oxo(prop-2-en-1-ylamino)acetyl]butyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide

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Chemical information

Composition
Formula: C40H58N6O6 / Number of atoms: 110 / Formula weight: 718.925 / Formal charge: 0
Others

3kn2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M66 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KN2
History
Create componentJan 4, 2010
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]1[CH]2[CH](CN1C(=O)[CH](NC(=O)N[CH](CN3CCCCC3=O)C(C)(C)C)C4Cc5ccccc5C4)C2(C)C)C(=O)C(=O)NCC=C
OpenEye OEToolkits 1.7.0CCCC(C(=O)C(=O)NCC=C)NC(=O)C1C2C(C2(C)C)CN1C(=O)C(C3Cc4ccccc4C3)NC(=O)NC(CN5CCCCC5=O)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.352CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN3CCCCC3=O)C(C)(C)C)C4Cc5ccccc5C4)C2(C)C)C(=O)C(=O)NCC=C
OpenEye OEToolkits 1.7.0CCC[C@@H](C(=O)C(=O)NCC=C)NC(=O)[C@@H]1[C@@H]2[C@@H](C2(C)C)CN1C(=O)[C@H](C3Cc4ccccc4C3)NC(=O)N[C@H](CN5CCCCC5=O)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C40H58N6O6/c1-8-14-28(34(48)36(50)41-18-9-2)42-35(49)33-31-27(40(31,6)7)22-46(33)37(51)32(26-20-24-15-10-11-16-25(24)21-26)44-38(52)43-29(39(3,4)5)23-45-19-13-12-17-30(45)47/h9-11,15-16,26-29,31-33H,2,8,12-14,17-23H2,1,3-7H3,(H,41,50)(H,42,49)(H2,43,44,52)/t27-,28-,29+,31-,32-,33-/m0/s1

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InChIKey

InChI 1.03CRMSMBCBPAEBQR-MUIHSLIFSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(1R,2S,5S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]ethanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3kn2:
HCV NS3 Protease Domain with ketoamide inhibitor

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