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- ChemComp-BP5: 3-(2,2'-BIPYRIDIN-5-YL)-L-ALANINE -

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Basic information

EntryDatabase: PDB chemical components / ID: BP5
NameName: 3-(2,2'-bipyridin-5-yl)-L-alanine

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Chemical information

Composition
Formula: C13H13N3O2 / Number of atoms: 31 / Formula weight: 243.261 / Formal charge: 0
Others

ALA

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / Three letter code: BP5 / Ideal coordinates details: Corina / Parent comp.: ALA
History
Create componentMay 23, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify linking typeJan 31, 2013
Modify internal typeJan 31, 2013
Modify parent residueJan 31, 2013
Modify leaving atom flagJan 31, 2013
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / 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 12.01O=C(O)C(N)Cc2cnc(c1ncccc1)cc2
CACTVS 3.370N[CH](Cc1ccc(nc1)c2ccccn2)C(O)=O
OpenEye OEToolkits 1.7.6c1ccnc(c1)c2ccc(cn2)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.370N[C@@H](Cc1ccc(nc1)c2ccccn2)C(O)=O
OpenEye OEToolkits 1.7.6c1ccnc(c1)c2ccc(cn2)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C13H13N3O2/c14-10(13(17)18)7-9-4-5-12(16-8-9)11-3-1-2-6-15-11/h1-6,8,10H,7,14H2,(H,17,18)/t10-/m0/s1

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InChIKey

InChI 1.03VWTQURBMIRJISI-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(2,2'-bipyridin-5-yl)-L-alanine
OpenEye OEToolkits 1.7.6(2S)-2-azanyl-3-(6-pyridin-2-ylpyridin-3-yl)propanoic acid

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PDB entries

Showing all 1 items

PDB-2pxh:
Crystal structure of a bipyridylalanyl-tRNA synthetase

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