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- ChemComp-QI2: (2S,4R)-2-(2-{[3-(4-fluoro-3-methylphenyl)propyl](methyl)amino}et... -

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Basic information

EntryDatabase: PDB chemical components / ID: QI2
NameName: (2S,4R)-2-(2-{[3-(4-fluoro-3-methylphenyl)propyl](methyl)amino}ethyl)-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide

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Chemical information

Composition
Formula: C24H32F2N2O3 / Number of atoms: 63 / Formula weight: 434.519 / Formal charge: 0
Others

3qiz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QI2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QIZ
History
Create componentFeb 3, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Fc1ccc(cc1C)CCCN(CCC(C(=O)NO)CC(OC)c2ccc(F)cc2)C
CACTVS 3.370CO[CH](C[CH](CCN(C)CCCc1ccc(F)c(C)c1)C(=O)NO)c2ccc(F)cc2
OpenEye OEToolkits 1.7.0Cc1cc(ccc1F)CCCN(C)CCC(CC(c2ccc(cc2)F)OC)C(=O)NO

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SMILES CANONICAL

CACTVS 3.370CO[C@H](C[C@H](CCN(C)CCCc1ccc(F)c(C)c1)C(=O)NO)c2ccc(F)cc2
OpenEye OEToolkits 1.7.0Cc1cc(ccc1F)CCC[N@](C)CC[C@@H](C[C@H](c2ccc(cc2)F)OC)C(=O)NO

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InChI

InChI 1.03InChI=1S/C24H32F2N2O3/c1-17-15-18(6-11-22(17)26)5-4-13-28(2)14-12-20(24(29)27-30)16-23(31-3)19-7-9-21(25)10-8-19/h6-11,15,20,23,30H,4-5,12-14,16H2,1-3H3,(H,27,29)/t20-,23+/m0/s1

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InChIKey

InChI 1.03VNXRIINFDPLDNI-NZQKXSOJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,4R)-2-(2-{[3-(4-fluoro-3-methylphenyl)propyl](methyl)amino}ethyl)-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide
OpenEye OEToolkits 1.7.0(2S,4R)-2-[2-[3-(4-fluoro-3-methyl-phenyl)propyl-methyl-amino]ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-butanamide

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PDB entries

Showing all 1 items

PDB-3qiz:
Crystal Structure of BoNT/A LC complexed with Hydroxamate-based Inhibitor PT-2

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