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- ChemComp-BBQ: CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,10-TRIOXA-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: BBQ
NameName: cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-hydroxy-1,6,10-trioxa-5$L^{4}-boraspiro[4.5]decan-4-yl]carbamoyl]-4-isoquinolin-1-yloxy-pyrrolidin-1-yl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate

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Chemical information

Composition
Formula: C32H44BN4O9 / Number of atoms: 90 / Formula weight: 639.524 / Formal charge: 0
Others

2xcf

Type: non-polymer / PDB classification: HETAIN / Three letter code: BBQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XCF
History
Create componentApr 22, 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

CACTVS 3.352CC(C)(C)[CH](NC(=O)OC1CCCC1)C(=O)N2C[CH](C[CH]2C(=O)N[CH]3CCO[B]34OC[CH](O)CO4)Oc5nccc6ccccc56
OpenEye OEToolkits 1.6.1B12(C(CCO1)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)OC4CCCC4)Oc5c6ccccc6ccn5)OCC(CO2)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]3CCO[B]34OC[C@@H](O)CO4)Oc5nccc6ccccc56
OpenEye OEToolkits 1.6.1B12([C@H](CCO1)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC4CCCC4)Oc5c6ccccc6ccn5)OCC(CO2)O

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InChI

InChI 1.03InChI=1S/C32H44BN4O9/c1-32(2,3)27(36-31(41)46-22-9-5-6-10-22)30(40)37-17-23(45-29-24-11-7-4-8-20(24)12-14-34-29)16-25(37)28(39)35-26-13-15-42-33(26)43-18-21(38)19-44-33/h4,7-8,11-12,14,21-23,25-27,38H,5-6,9-10,13,15-19H2,1-3H3,(H,35,39)(H,36,41)/t23-,25+,26+,27-/m1/s1

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InChIKey

InChI 1.03MSXWUFQOFQGEEP-GYUKIKGESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-hydroxy-1,6,10-trioxa-5$l^{4}-boraspiro[4.5]decan-4-yl]carbamoyl]-4-isoquinolin-1-yloxy-pyrrolidin-1-yl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

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

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