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- ChemComp-1KR: benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydrox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1KR
NameName: benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C32H43N3O6 / Number of atoms: 84 / Formula weight: 565.7 / Formal charge: 0
Others

4j70

PHQ

ALA

1K7

1K6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1KR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4J70 / Subcomponent: PHQ, ALA, 1K7, 1K6
History
Create componentMar 12, 2013
Initial releaseApr 17, 2013
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(NC3CC3CC(NC(=O)C(NC(=O)OCc1ccccc1)C)CCc2ccccc2)C(O)C(C=O)C(C)CC
CACTVS 3.370CC[CH](C)[CH](C=O)[CH](O)C(=O)N[CH]1C[CH]1C[CH](CCc2ccccc2)NC(=O)[CH](C)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.7.6CCC(C)C(C=O)C(C(=O)NC1CC1CC(CCc2ccccc2)NC(=O)C(C)NC(=O)OCc3ccccc3)O

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SMILES CANONICAL

CACTVS 3.370CC[C@H](C)[C@H](C=O)[C@@H](O)C(=O)N[C@H]1C[C@H]1C[C@@H](CCc2ccccc2)NC(=O)[C@H](C)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.7.6CC[C@H](C)[C@H](C=O)[C@H](C(=O)N[C@H]1C[C@H]1C[C@@H](CCc2ccccc2)NC(=O)[C@H](C)NC(=O)OCc3ccccc3)O

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InChI

InChI 1.03InChI=1S/C32H43N3O6/c1-4-21(2)27(19-36)29(37)31(39)35-28-18-25(28)17-26(16-15-23-11-7-5-8-12-23)34-30(38)22(3)33-32(40)41-20-24-13-9-6-10-14-24/h5-14,19,21-22,25-29,37H,4,15-18,20H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)/t21-,22-,25+,26+,27-,28-,29+/m0/s1

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InChIKey

InChI 1.03BJVKWRUSMPCCJX-WILFWELSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate
OpenEye OEToolkits 1.7.6(phenylmethyl) N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S,4S)-3-methanoyl-4-methyl-2-oxidanyl-hexanoyl]amino]cyclopropyl]-4-phenyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-4j70:
Yeast 20S proteasome in complex with the belactosin derivative 3e

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