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- ChemComp-C8D: N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDR... -

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Basic information

EntryDatabase: PDB chemical components / ID: C8D
NameName: N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-{(1R)-3-hydroxy-1-[hydroxy(oxido)boranyl]propyl}-4-(isoquinolin-1-yloxy)-L-prolinamide

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Chemical information

Composition
Formula: C29H40BN4O8 / Number of atoms: 82 / Formula weight: 583.461 / Formal charge: -1
Others

2xcn

Type: non-polymer / PDB classification: HETAIN / Three letter code: C8D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XCN
History
Create componentApr 23, 2010
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(N3C(C(=O)NC(B([O-])O)CCO)CC(Oc1nccc2c1cccc2)C3)C(NC(=O)OC4CCCC4)C(C)(C)C
CACTVS 3.352CC(C)(C)[CH](NC(=O)OC1CCCC1)C(=O)N2C[CH](C[CH]2C(=O)N[CH](CCO)B(O)[O-])Oc3nccc4ccccc34
OpenEye OEToolkits 1.6.1B(C(CCO)NC(=O)C1CC(CN1C(=O)C(C(C)(C)C)NC(=O)OC2CCCC2)Oc3c4ccccc4ccn3)(O)[O-]

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SMILES CANONICAL

CACTVS 3.352CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](CCO)B(O)[O-])Oc3nccc4ccccc34
OpenEye OEToolkits 1.6.1B([C@H](CCO)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC2CCCC2)Oc3c4ccccc4ccn3)(O)[O-]

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InChI

InChI 1.03InChI=1S/C29H40BN4O8/c1-29(2,3)24(33-28(38)42-19-9-5-6-10-19)27(37)34-17-20(16-22(34)25(36)32-23(13-15-35)30(39)40)41-26-21-11-7-4-8-18(21)12-14-31-26/h4,7-8,11-12,14,19-20,22-24,35,39H,5-6,9-10,13,15-17H2,1-3H3,(H,32,36)(H,33,38)/q-1/t20-,22+,23+,24-/m1/s1

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InChIKey

InChI 1.03COHYIEQRPXQCHT-AYVPJYCDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-{(1R)-3-hydroxy-1-[hydroxy(oxido)boranyl]propyl}-4-(isoquinolin-1-yloxy)-L-prolinamide
OpenEye OEToolkits 1.6.1[(1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethyl-butanoyl]-4-isoquinolin-1-yloxy-pyrrolidin-2-yl]carbonylamino]-3-hydroxy-propyl]-hydroxy-borinate

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PDB entries

Showing all 1 items

PDB-2xcn:
Crystal structure of HCV NS3 protease with a boronate inhibitor

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