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- ChemComp-BE8: [(1R)-2-cyclobutyl-1-({[(1R,2S,5S)-3-(N-{[(1S)-2,2-dimethyl-1-{[m... -

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Basic information

EntryDatabase: PDB chemical components / ID: BE8
NameName: [(1R)-2-cyclobutyl-1-({[(1R,2S,5S)-3-(N-{[(1S)-2,2-dimethyl-1-{[methyl(methylsulfonyl)amino]methyl}propyl]carbamoyl}-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl]carbonyl}amino)ethyl]boronic acid

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Chemical information

Composition
Formula: C29H54BN5O7S / Number of atoms: 97 / Formula weight: 627.644 / Formal charge: 0
Others

3eyd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BE8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EYD
History
Create componentNov 3, 2008
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(N3C(C(=O)NC(B(O)O)CC1CCC1)C2C(C)(C2C3)C)C(NC(=O)NC(C(C)(C)C)CN(C)S(=O)(=O)C)C(C)(C)C
CACTVS 3.341CN(C[CH](NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CC3CCC3)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)[S](C)(=O)=O
OpenEye OEToolkits 1.5.0B(C(CC1CCC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC(CN(C)S(=O)(=O)C)C(C)(C)C)(O)O

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SMILES CANONICAL

CACTVS 3.341CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CCC3)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)[S](C)(=O)=O
OpenEye OEToolkits 1.5.0B([C@H](CC1CCC1)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN(C)S(=O)(=O)C)C(C)(C)C)(O)O

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InChI

InChI 1.03InChI=1S/C29H54BN5O7S/c1-27(2,3)19(16-34(9)43(10,41)42)31-26(38)33-23(28(4,5)6)25(37)35-15-18-21(29(18,7)8)22(35)24(36)32-20(30(39)40)14-17-12-11-13-17/h17-23,39-40H,11-16H2,1-10H3,(H,32,36)(H2,31,33,38)/t18-,19+,20-,21-,22-,23+/m0/s1

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InChIKey

InChI 1.03KGZWDDBJGGJYLY-WKOLOUIMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(1R)-2-cyclobutyl-1-({[(1R,2S,5S)-3-(N-{[(1S)-2,2-dimethyl-1-{[methyl(methylsulfonyl)amino]methyl}propyl]carbamoyl}-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl]carbonyl}amino)ethyl]boronic acid
OpenEye OEToolkits 1.5.0[(1R)-2-cyclobutyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(methyl-methylsulfonyl-amino)butan-2-yl]carbamoylamino]-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]carbonylamino]ethyl]boronic acid

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PDB entries

Showing all 1 items

PDB-3eyd:
Structure of HCV NS3-4A Protease with an Inhibitor Derived from a Boronic Acid

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