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- ChemComp-39V: N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydrox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 39V
NameName: N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide

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Chemical information

Composition
Formula: C37H40N4O5 / Number of atoms: 86 / Formula weight: 620.737 / Formal charge: 0
Others

4qlt

38U

DAL

TRP

39C

Type: peptide-like / PDB classification: HETAIN / Three letter code: 39V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QLT / Subcomponent: 38U, DAL, TRP, 39C
History
Create componentJul 13, 2014
Initial releaseJul 23, 2014
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(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)Cc5ccccc5
CACTVS 3.385C[CH](CO)C(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](C)NC(=O)C4=C(C)c5ccccc5C4
OpenEye OEToolkits 1.7.6CC1=C(Cc2c1cccc2)C(=O)NC(C)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)NC(Cc5ccccc5)C(=O)C(C)CO

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SMILES CANONICAL

CACTVS 3.385C[C@H](CO)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)C4=C(C)c5ccccc5C4
OpenEye OEToolkits 1.7.6CC1=C(Cc2c1cccc2)C(=O)N[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](Cc5ccccc5)C(=O)[C@H](C)CO

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InChI

InChI 1.03InChI=1S/C37H40N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h4-16,20,22,24,32-33,38,42H,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1

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InChIKey

InChI 1.03GCKVAOQLUKFJOV-BVZMXYCPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide
OpenEye OEToolkits 1.7.6N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,4R)-4-methyl-5-oxidanyl-3-oxidanylidene-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-3-methyl-1H-indene-2-carboxamide

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PDB entries

Showing all 6 items

PDB-4qlt:
yCP in complex with tripeptidic epoxyketone inhibitor 2 (PR924)

PDB-5l5h:
Yeast 20S proteasome with human beta5i (1-138) and human beta6 (97-111; 118-133) in complex with PR-924

PDB-5l5s:
Yeast 20S proteasome with human beta5i (1-138; V31M) and human beta6 (97-111; 118-133) in complex with PR-924

PDB-5l60:
Yeast 20S proteasome with human beta5c (1-138) and human beta6 (97-111; 118-133) in complex with PR-924

PDB-5l67:
Yeast 20S proteasome with mouse beta5i (1-138) and mouse beta6 (97-111; 118-133) in complex with PR-924

PDB-5ltt:
Yeast 20S proteasome with human beta5i (1-138; R57T)in complex with PR-924

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