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- ChemComp-BCQ: N-[(1R)-1-[({[(5S)-3,5-DIMETHYL-2,5-DIHYDROISOXAZOL-4-YL]METHYL}S... -

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Basic information

EntryDatabase: PDB chemical components / ID: BCQ
NameName: N-[(1R)-1-[({[(5S)-3,5-dimethyl-2,5-dihydroisoxazol-4-yl]methyl}sulfonyl)methyl]-2-oxo-2-({(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}amino)ethyl]morpholine-4-carboxamide

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Chemical information

Composition
Formula: C31H42N4O8S2 / Number of atoms: 87 / Formula weight: 662.817 / Formal charge: 0
Others

2fye

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BCQ / Model coordinates PDB-ID: 2FYE
History
Create componentFeb 8, 2006
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=S(=O)(CC1=C(NOC1C)C)CC(C(=O)NC(CCS(=O)(=O)c2ccccc2)CCc3ccccc3)NC(=O)N4CCOCC4
CACTVS 3.341C[CH]1ONC(=C1C[S](=O)(=O)C[CH](NC(=O)N2CCOCC2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4)C
OpenEye OEToolkits 1.5.0CC1C(=C(NO1)C)CS(=O)(=O)CC(C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c3ccccc3)NC(=O)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1ONC(=C1C[S](=O)(=O)C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4)C
OpenEye OEToolkits 1.5.0CC1C(=C(NO1)C)CS(=O)(=O)C[C@@H](C(=O)N[C@@H](CCc2ccccc2)CCS(=O)(=O)c3ccccc3)NC(=O)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C31H42N4O8S2/c1-23-28(24(2)43-34-23)21-44(38,39)22-29(33-31(37)35-16-18-42-19-17-35)30(36)32-26(14-13-25-9-5-3-6-10-25)15-20-45(40,41)27-11-7-4-8-12-27/h3-12,24,26,29,34H,13-22H2,1-2H3,(H,32,36)(H,33,37)/t24-,26-,29-/m0/s1

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InChIKey

InChI 1.03KPLOSZKQTFPNFM-MIUCGUHXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1R)-1-[({[(5S)-3,5-dimethyl-2,5-dihydroisoxazol-4-yl]methyl}sulfonyl)methyl]-2-oxo-2-({(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}amino)ethyl]morpholine-4-carboxamide
OpenEye OEToolkits 1.5.0N-[(2R)-3-[(3,5-dimethyl-2,5-dihydro-1,2-oxazol-4-yl)methylsulfonyl]-1-oxo-1-[[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]morpholine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-2fye:
Mutant Human Cathepsin S with irreversible inhibitor CRA-14013

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