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- ChemComp-ICX: methyl N-[(5Z)-6-({[4-(4-iodobenzyl)phenyl]carbonyl}amino)hex-5-e... -

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Basic information

EntryDatabase: PDB chemical components / ID: ICX
NameName: methyl N-[(5Z)-6-({[4-(4-iodobenzyl)phenyl]carbonyl}amino)hex-5-enoyl]glycinate

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Chemical information

Composition
Formula: C23H25IN2O4 / Number of atoms: 55 / Formula weight: 520.36 / Formal charge: 0
Others

3cwb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ICX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CWB
History
Create componentApr 25, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 10.04Ic1ccc(cc1)Cc2ccc(C(=O)N\C=C/CCCC(=O)NCC(=O)OC)cc2
CACTVS 3.341COC(=O)CNC(=O)CCCC=CNC(=O)c1ccc(Cc2ccc(I)cc2)cc1
OpenEye OEToolkits 1.5.0COC(=O)CNC(=O)CCCC=CNC(=O)c1ccc(cc1)Cc2ccc(cc2)I

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SMILES CANONICAL

CACTVS 3.341COC(=O)CNC(=O)CCC\C=C/NC(=O)c1ccc(Cc2ccc(I)cc2)cc1
OpenEye OEToolkits 1.5.0COC(=O)CNC(=O)CCC\C=C/NC(=O)c1ccc(cc1)Cc2ccc(cc2)I

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InChI

InChI 1.03InChI=1S/C23H25IN2O4/c1-30-22(28)16-26-21(27)5-3-2-4-14-25-23(29)19-10-6-17(7-11-19)15-18-8-12-20(24)13-9-18/h4,6-14H,2-3,5,15-16H2,1H3,(H,25,29)(H,26,27)/b14-4-

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InChIKey

InChI 1.03GJXNVOLPXGNHOU-CPSFFCFKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl N-[(5Z)-6-({[4-(4-iodobenzyl)phenyl]carbonyl}amino)hex-5-enoyl]glycinate
OpenEye OEToolkits 1.5.0methyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]phenyl]carbonylamino]hex-5-enoyl]amino]ethanoate

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PDB entries

Showing all 1 items

PDB-3cwb:
Chicken Cytochrome BC1 Complex inhibited by an iodinated analogue of the polyketide Crocacin-D

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