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- ChemComp-4PR: (3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4-DIMETHYLP... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4PR
NameName: (3S)-1-{[(3,5-dimethylisoxazol-4-yl)amino]carbonyl}-4,4-dimethylpyrrolidin-3-yl{(1S)-1-[1-hydroxy-2-oxo-2-{[(1R)-1-phenylethyl]amino}ethyl]pentyl}carbamate

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Chemical information

Composition
Formula: C28H41N5O6 / Number of atoms: 80 / Formula weight: 543.655 / Formal charge: 0
Others

2bdl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4PR / Model coordinates PDB-ID: 2BDL
History
Create componentNov 8, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / 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(Nc1c(onc1C)C)N3CC(C)(C)C(OC(=O)NC(C(O)C(=O)NC(c2ccccc2)C)CCCC)C3
CACTVS 3.341CCCC[CH](NC(=O)O[CH]1CN(CC1(C)C)C(=O)Nc2c(C)onc2C)[CH](O)C(=O)N[CH](C)c3ccccc3
OpenEye OEToolkits 1.5.0CCCCC(C(C(=O)NC(C)c1ccccc1)O)NC(=O)OC2CN(CC2(C)C)C(=O)Nc3c(noc3C)C

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SMILES CANONICAL

CACTVS 3.341CCCC[C@H](NC(=O)O[C@@H]1CN(CC1(C)C)C(=O)Nc2c(C)onc2C)[C@H](O)C(=O)N[C@H](C)c3ccccc3
OpenEye OEToolkits 1.5.0CCCC[C@@H]([C@@H](C(=O)N[C@H](C)c1ccccc1)O)NC(=O)O[C@@H]2CN(CC2(C)C)C(=O)Nc3c(noc3C)C

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InChI

InChI 1.03InChI=1S/C28H41N5O6/c1-7-8-14-21(24(34)25(35)29-17(2)20-12-10-9-11-13-20)30-27(37)38-22-15-33(16-28(22,5)6)26(36)31-23-18(3)32-39-19(23)4/h9-13,17,21-22,24,34H,7-8,14-16H2,1-6H3,(H,29,35)(H,30,37)(H,31,36)/t17-,21+,22-,24+/m1/s1

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InChIKey

InChI 1.03VVZICJQTDYOKIN-TYVKFHQSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S)-1-[(3,5-dimethylisoxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl {(1S)-1-[(1S)-1-hydroxy-2-oxo-2-{[(1R)-1-phenylethyl]amino}ethyl]pentyl}carbamate
OpenEye OEToolkits 1.5.0[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethyl-pyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

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PDB entries

Showing all 1 items

PDB-2bdl:
Cathepsin K complexed with a pyrrolidine ketoamide-based inhibitor

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