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- ChemComp-3FS: N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]gl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3FS
NameName: N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide

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Chemical information

Composition
Formula: C16H20Cl2N4O4 / Number of atoms: 46 / Formula weight: 403.26 / Formal charge: 0
Others

4piq

3EU

THR

GLY

AEM

Type: peptide-like / PDB classification: HETAIN / Three letter code: 3FS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PIQ / Subcomponent: 3EU, THR, GLY, AEM
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)CC(=O)NC(C(=O)NCC(=O)NCC=[N@H])C(O)C
CACTVS 3.385C[CH](O)[CH](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC=N
OpenEye OEToolkits 1.7.6CC(C(C(=O)NCC(=O)NCC=N)NC(=O)Cc1cc(cc(c1)Cl)Cl)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC=N
OpenEye OEToolkits 1.7.6[H]/N=C\CNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)Cc1cc(cc(c1)Cl)Cl

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InChI

InChI 1.03InChI=1S/C16H20Cl2N4O4/c1-9(23)15(16(26)21-8-14(25)20-3-2-19)22-13(24)6-10-4-11(17)7-12(18)5-10/h2,4-5,7,9,15,19,23H,3,6,8H2,1H3,(H,20,25)(H,21,26)(H,22,24)/b19-2-/t9-,15+/m1/s1

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InChIKey

InChI 1.03MDMRSQQSLSAMBM-QMIWAGOPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide
OpenEye OEToolkits 1.7.6(2S,3R)-N-[2-(2-azanylideneethylamino)-2-oxidanylidene-ethyl]-2-[2-[3,5-bis(chloranyl)phenyl]ethanoylamino]-3-oxidanyl-butanamide

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PDB entries

Showing all 1 items

PDB-4piq:
Crystal structure of human adenovirus 8 protease with a nitrile inhibitor

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