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- ChemComp-DCJ: N-((1-(2,6-DICARBOXYPYRIDIN-4-YL)-1H-1,2,3-TRIAZOL-4-YL)METHYL)-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: DCJ
NameName: N-((1-(2,6-dicarboxypyridin-4-yl)-1H-1,2,3-triazol-4-yl)methyl)-2-hydroxy-N,N-dimethylethanaminium
Synonyms: HYDROXYETHYLCHOLINETRIAZOLEDIPICOLINATE

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Chemical information

Composition
Formula: C14H18N5O5 / Number of atoms: 42 / Formula weight: 336.323 / Formal charge: 1
Others

4bap

Type: non-polymer / PDB classification: HETAIN / Three letter code: DCJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BAP
History
Create componentSep 14, 2012
Other modificationSep 24, 2012
Initial releaseNov 9, 2012
Modify descriptorSep 5, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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)c1nc(cc(c1)n2nnc(c2)C[N+](CCO)(C)C)C(=O)O
CACTVS 3.385C[N+](C)(CCO)Cc1cn(nn1)c2cc(nc(c2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2C[N+](C)(CCO)Cc1cn(nn1)c2cc(nc(c2)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[N+](C)(CCO)Cc1cn(nn1)c2cc(nc(c2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2C[N+](C)(CCO)Cc1cn(nn1)c2cc(nc(c2)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H17N5O5/c1-19(2,3-4-20)8-9-7-18(17-16-9)10-5-11(13(21)22)15-12(6-10)14(23)24/h5-7,20H,3-4,8H2,1-2H3,(H-,21,22,23,24)/p+1

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InChIKey

InChI 1.03AQWWXXIJXFAABJ-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.01N-{[1-(2,6-dicarboxypyridin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}-2-hydroxy-N,N-dimethylethanaminium
OpenEye OEToolkits 1.9.2[1-(2,6-dicarboxypyridin-4-yl)-1,2,3-triazol-4-yl]methyl-(2-hydroxyethyl)-dimethyl-azanium

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PDB entries

Showing all 1 items

PDB-4bap:
Hen egg-white lysozyme structure in complex with the europium tris- hydroxyethylcholinetriazoledipicolinate complex at 1.21 A resolution.

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