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- ChemComp-ALN: NAPHTHALEN-2-YL-3-ALANINE -

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Basic information

EntryDatabase: PDB chemical components / ID: ALN
NameName: naphthalen-2-yl-3-alanine

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Chemical information

Composition
Formula: C13H13NO2 / Number of atoms: 29 / Formula weight: 215.248 / Formal charge: 0
Others

1b0h

ALA

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: A / Three letter code: ALN / Model coordinates PDB-ID: 1B0H / Parent comp.: ALA
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / Brenda / ChemicalBook / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04O=C(O)C(N)Cc2cccc1ccccc12
CACTVS 3.341N[CH](Cc1cccc2ccccc12)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.341N[C@@H](Cc1cccc2ccccc12)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C13H13NO2/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1

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InChIKey

InChI 1.03OFYAYGJCPXRNBL-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-amino-3-naphthalen-1-ylpropanoic acid (non-preferred name)
OpenEye OEToolkits 1.5.0(2S)-2-amino-3-naphthalen-1-yl-propanoic acid

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PDB entries

Showing all 1 items

PDB-6ly6:
PylRS C-terminus domain mutant bound with 3-(1-Naphthyl)-L-alanine and AMPNP

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