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- ChemComp-9VR: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9VR
NameName: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid

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Chemical information

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

6abm

Type: peptide linking / PDB classification: ATOMP / Three letter code: 9VR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ABM
History
Create componentAug 16, 2018
Initial releaseApr 17, 2019
External linksUniChem / ChemSpider / ChEBI / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385N[CH](CCCCNC(=O)OCc1ccc(cc1)C2(N=N2)C(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1COC(=O)NCCCCC(C(=O)O)N)C2(N=N2)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCCCNC(=O)OCc1ccc(cc1)C2(N=N2)C(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1COC(=O)NCCCC[C@@H](C(=O)O)N)C2(N=N2)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C16H19F3N4O4/c17-16(18,19)15(22-23-15)11-6-4-10(5-7-11)9-27-14(26)21-8-2-1-3-12(20)13(24)25/h4-7,12H,1-3,8-9,20H2,(H,21,26)(H,24,25)/t12-/m0/s1

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InChIKey

InChI 1.03MCWCMRBMGUKPHR-LBPRGKRZSA-N

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PDB entries

Showing all 1 items

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

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