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- ChemComp-J2F: (2~{S})-2-azanyl-3-[4-[(2-nitrophenyl)methoxy]phenyl]propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: J2F
NameName: (2~{S})-2-azanyl-3-[4-[(2-nitrophenyl)methoxy]phenyl]propanoic acid

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Chemical information

Composition
Formula: C16H16N2O5 / Number of atoms: 39 / Formula weight: 316.309 / Formal charge: 0
Others

7ynu

TYR

Type: L-peptide linking / PDB classification: ATOMP / One letter code: Y / Three letter code: J2F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YNU / Parent comp.: TYR
History
Create componentAug 4, 2022
Initial releaseSep 21, 2022
Modify backboneNov 3, 2023
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

CACTVS 3.385N[CH](Cc1ccc(OCc2ccccc2[N+]([O-])=O)cc1)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)COc2ccc(cc2)CC(C(=O)O)N)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385N[C@@H](Cc1ccc(OCc2ccccc2[N+]([O-])=O)cc1)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)COc2ccc(cc2)C[C@@H](C(=O)O)N)[N+](=O)[O-]

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InChI

InChI 1.06InChI=1S/C16H16N2O5/c17-14(16(19)20)9-11-5-7-13(8-6-11)23-10-12-3-1-2-4-15(12)18(21)22/h1-8,14H,9-10,17H2,(H,19,20)/t14-/m0/s1

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InChIKey

InChI 1.06NLFOHNAFILVHGM-AWEZNQCLSA-N

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PDB entries

Showing all 1 items

PDB-7ynw:
Crystal structure of O-(2-nitrobenzyl)-L-tyrosine-tRNA sythetase in complex with O-(2-nitrobenzyl)-L-tyrosine

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