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- ChemComp-A6I: N-[(benzyloxy)carbonyl]-L-leucyl-N-{[4-(hydroxycarbamoyl)phenyl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: A6I
NameName: N-[(benzyloxy)carbonyl]-L-leucyl-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-L-alaninamide

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Chemical information

Composition
Formula: C25H32N4O6 / Number of atoms: 67 / Formula weight: 484.545 / Formal charge: 0
Others

6pzu

P6S

LEU

ALA

P6V

Type: peptide-like / PDB classification: ATOMP / Three letter code: A6I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PZU / Subcomponent: P6S, LEU, ALA, P6V
History
Create componentAug 2, 2019
Initial releaseFeb 5, 2020
Modify descriptorAug 22, 2022
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 3.385CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C)C(=O)NCc2ccc(cc2)C(=O)NO
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(C)C(=O)NCc1ccc(cc1)C(=O)NO)NC(=O)OCc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc2ccc(cc2)C(=O)NO
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)NCc1ccc(cc1)C(=O)NO)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2

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InChI

InChI 1.06InChI=1S/C25H32N4O6/c1-16(2)13-21(28-25(33)35-15-19-7-5-4-6-8-19)24(32)27-17(3)22(30)26-14-18-9-11-20(12-10-18)23(31)29-34/h4-12,16-17,21,34H,13-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,33)(H,29,31)/t17-,21-/m0/s1

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InChIKey

InChI 1.06YPOCKHLJSRDPHY-UWJYYQICSA-N

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PDB entries

Showing all 1 items

PDB-6pzu:
Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with AP-1-62-A

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