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- ChemComp-CIB: 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENTYLCARBAMOY... -

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Basic information

EntryDatabase: PDB chemical components / ID: CIB
NameName: 2-acetylamino-4-methyl-pentanoic acid [1-(1-formyl-pentylcarbamoyl)-3-methyl-butyl]-amide
Synonyms: CALPAIN IHIBITOR I

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Chemical information

Composition
Formula: C20H37N3O4 / Number of atoms: 64 / Formula weight: 383.525 / Formal charge: 0
Others

1j2q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CIB / Model coordinates PDB-ID: 1J2Q
History
Create componentJan 22, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / DrugBank / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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(NC(C(=O)NC(C(=O)NC(C=O)CCCC)CC(C)C)CC(C)C)C
CACTVS 3.341CCCC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(C)=O)C=O
OpenEye OEToolkits 1.5.0CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C

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SMILES CANONICAL

CACTVS 3.341CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O
OpenEye OEToolkits 1.5.0CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C

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InChI

InChI 1.03InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1

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InChIKey

InChI 1.03FMYKJLXRRQTBOR-BZSNNMDCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-acetyl-L-leucyl-N-[(1S)-1-formylpentyl]-L-leucinamide
OpenEye OEToolkits 1.5.0(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]pentanamide

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PDB entries

Showing all 1 items

PDB-1j2q:
20S proteasome in complex with calpain-Inhibitor I from archaeoglobus fulgidus

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