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- ChemComp-UZP: (3R)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-pentylpentanediamide -

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Basic information

EntryDatabase: PDB chemical components / ID: UZP
NameName: (3R)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-pentylpentanediamide

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Chemical information

Composition
Formula: C16H22Cl2N2O3 / Number of atoms: 45 / Formula weight: 361.263 / Formal charge: 0
Others

6xcf

Type: non-polymer / PDB classification: HETAIN / Three letter code: UZP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XCF
History
Create componentJun 9, 2020
Initial releaseSep 23, 2020
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 12.01c1c(cc(c(C(CC(=O)NCCCCC)CC(=O)NO)c1)Cl)Cl
CACTVS 3.385CCCCCNC(=O)C[CH](CC(=O)NO)c1ccc(Cl)cc1Cl
OpenEye OEToolkits 2.0.7CCCCCNC(=O)CC(CC(=O)NO)c1ccc(cc1Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CCCCCNC(=O)C[C@H](CC(=O)NO)c1ccc(Cl)cc1Cl
OpenEye OEToolkits 2.0.7CCCCCNC(=O)C[C@H](CC(=O)NO)c1ccc(cc1Cl)Cl

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InChI

InChI 1.03InChI=1S/C16H22Cl2N2O3/c1-2-3-4-7-19-15(21)8-11(9-16(22)20-23)13-6-5-12(17)10-14(13)18/h5-6,10-11,23H,2-4,7-9H2,1H3,(H,19,21)(H,20,22)/t11-/m1/s1

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InChIKey

InChI 1.03FHIDAHOTTVOIDA-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-pentylpentanediamide
OpenEye OEToolkits 2.0.7(3~{R})-3-(2,4-dichlorophenyl)-~{N}-oxidanyl-~{N}'-pentyl-pentanediamide

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PDB entries

Showing all 1 items

PDB-6xcf:
Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with noncovalent inhibitor 59

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