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- ChemComp-9TU: N6-[({3-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenyl}methoxy)carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9TU
NameName: N6-[({3-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenyl}methoxy)carbonyl]-L-lysine

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Chemical information

Composition
Formula: C16H19F3N4O4 / Number of atoms: 46 / Formula weight: 388.342 / Formal charge: 0
Others

6aad

LYS

Type: peptide linking / PDB classification: ATOMP / Three letter code: 9TU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AAD / Parent comp.: LYS
History
Create componentJul 31, 2018
Initial releaseApr 17, 2019
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 12.01c2(cc(C1(N=N1)C(F)(F)F)ccc2)COC(=O)NCCCCC(N)C(O)=O
CACTVS 3.385N[CH](CCCCNC(=O)OCc1cccc(c1)C2(N=N2)C(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C2(N=N2)C(F)(F)F)COC(=O)NCCCCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCCCNC(=O)OCc1cccc(c1)C2(N=N2)C(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C2(N=N2)C(F)(F)F)COC(=O)NCCCC[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C16H19F3N4O4/c17-16(18,19)15(22-23-15)11-5-3-4-10(8-11)9-27-14(26)21-7-2-1-6-12(20)13(24)25/h3-5,8,12H,1-2,6-7,9,20H2,(H,21,26)(H,24,25)/t12-/m0/s1

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InChIKey

InChI 1.03JHAONYPOHPLZAQ-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~6~-[({3-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenyl}methoxy)carbonyl]-L-lysine
OpenEye OEToolkits 2.0.6(2~{S})-2-azanyl-6-[[3-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid

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PDB entries

Showing all 1 items

PDB-6aad:
Crystal structure of Methanosarcina mazei PylRS(Y306A/Y384F) complexed with mTmdZLys

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