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- ChemComp-3FU: N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]-N-({2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3FU
NameName: N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]-N-({2-[(Z)-iminomethyl]pyrimidin-4-yl}methyl)-L-isoleucinamide

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Chemical information

Composition
Formula: C22H28Cl2N6O2 / Number of atoms: 60 / Formula weight: 479.403 / Formal charge: 0
Others

4pis

3FK

ILE

3FW

Type: peptide-like / PDB classification: HETAIN / Three letter code: 3FU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PIS / Subcomponent: 3FK, ILE, 3FW
History
Create componentAug 11, 2014
Modify subcomponent listAug 12, 2014
Initial releaseSep 10, 2014
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 12.01Clc1cc(cc(Cl)c1)C(N(C)C)C(=O)NC(C(=O)NCc2nc(ncc2)C=[N@H])C(C)CC
CACTVS 3.385CC[CH](C)[CH](NC(=O)[CH](N(C)C)c1cc(Cl)cc(Cl)c1)C(=O)NCc2ccnc(C=N)n2
OpenEye OEToolkits 1.7.6CCC(C)C(C(=O)NCc1ccnc(n1)C=N)NC(=O)C(c2cc(cc(c2)Cl)Cl)N(C)C

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@H](NC(=O)[C@H](N(C)C)c1cc(Cl)cc(Cl)c1)C(=O)NCc2ccnc(C=N)n2
OpenEye OEToolkits 1.7.6[H]/N=C\c1nccc(n1)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](c2cc(cc(c2)Cl)Cl)N(C)C

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InChI

InChI 1.03InChI=1S/C22H28Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-11,13,19-20,25H,5,12H2,1-4H3,(H,27,31)(H,29,32)/b25-11-/t13-,19-,20+/m0/s1

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InChIKey

InChI 1.03XBUAFLLXSYLZPV-GKZFGAONSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]-N-({2-[(Z)-iminomethyl]pyrimidin-4-yl}methyl)-L-isoleucinamide
OpenEye OEToolkits 1.7.6(2S,3S)-2-[[(2R)-2-[3,5-bis(chloranyl)phenyl]-2-(dimethylamino)ethanoyl]amino]-N-[[2-(iminomethyl)pyrimidin-4-yl]methyl]-3-methyl-pentanamide

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PDB entries

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PDB-4pis:
Crystal structure of human adenovirus 8 protease in complex with a nitrile inhibitor

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