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- ChemComp-TR8: (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: TR8
NameName: (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl] ...Name: (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-)

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Chemical information

Composition
Formula: C32H52BN4O10 / Number of atoms: 99 / Formula weight: 663.587 / Formal charge: -1
Others

2xni

Type: non-polymer / PDB classification: HETAIN / Three letter code: TR8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XNI
History
Create componentAug 2, 2010
Modify linking typeAug 2, 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

ACDLabs 12.01O=C(NC([B-](O)(O)O)CCO)C3N2C(=O)C(NC(=O)OCC(C)(C)CCCCC1=CC=CC4C1CN(C(=O)OC(C2)C3)C4)C(C)(C)C
CACTVS 3.370CC(C)(C)C1NC(=O)OCC(C)(C)CCCCC2=CC=CC3CN(CC23)C(=O)OC4CC(N(C4)C1=O)C(=O)NC(CCO)[B-](O)(O)O
OpenEye OEToolkits 1.7.0[B-](C(CCO)NC(=O)C1CC2CN1C(=O)C(NC(=O)OCC(CCCCC3=CC=CC4C3CN(C4)C(=O)O2)(C)C)C(C)(C)C)(O)(O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)C1NC(=O)OCC(C)(C)CCCCC2=CC=CC3CN(CC23)C(=O)OC4CC(N(C4)C1=O)C(=O)NC(CCO)[B-](O)(O)O
OpenEye OEToolkits 1.7.0[B-](C(CCO)NC(=O)C1CC2CN1C(=O)C(NC(=O)OCC(CCCCC3=CC=CC4C3CN(C4)C(=O)O2)(C)C)C(C)(C)C)(O)(O)O

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InChI

InChI 1.03InChI=1S/C32H52BN4O10/c1-31(2,3)26-28(40)37-17-22(15-24(37)27(39)34-25(12-14-38)33(43,44)45)47-30(42)36-16-21-11-8-10-20(23(21)18-36)9-6-7-13-32(4,5)19-46-29(41)35-26/h8,10-11,21-26,38,43-45H,6-7,9,12-19H2,1-5H3,(H,34,39)(H,35,41)/q-1

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InChIKey

InChI 1.03TWUMYENOHGWFCN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-)

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PDB entries

Showing all 1 items

PDB-2xni:
Protein-ligand complex of a novel macrocyclic HCV NS3 protease inhibitor derived from amino cyclic boronates

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