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- ChemComp-HM6: 4-(4-(hydroxymethyl)-1h-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: HM6
NameName: 4-(4-(hydroxymethyl)-1h-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxylic acid
Synonyms: HYDROXYMETHYLTRIAZOLE DIPICOLINIC ACID

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Chemical information

Composition
Formula: C10H8N4O5 / Number of atoms: 27 / Formula weight: 264.194 / Formal charge: 0
Others

4bad

Type: non-polymer / PDB classification: HETAIN / Three letter code: HM6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BAD
History
Create componentSep 13, 2012
Initial releaseNov 9, 2012
Modify descriptorSep 5, 2014
Modify synonymsMar 1, 2021
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

ACDLabs 12.01O=C(O)c1nc(cc(c1)n2nnc(c2)CO)C(=O)O
CACTVS 3.385OCc1cn(nn1)c2cc(nc(c2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2c1c(cc(nc1C(=O)O)C(=O)O)n2cc(nn2)CO

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SMILES CANONICAL

CACTVS 3.385OCc1cn(nn1)c2cc(nc(c2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2c1c(cc(nc1C(=O)O)C(=O)O)n2cc(nn2)CO

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InChI

InChI 1.03InChI=1S/C10H8N4O5/c15-4-5-3-14(13-12-5)6-1-7(9(16)17)11-8(2-6)10(18)19/h1-3,15H,4H2,(H,16,17)(H,18,19)

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InChIKey

InChI 1.03JVQVNGYGRNAVBP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]pyridine-2,6-dicarboxylic acid
OpenEye OEToolkits 1.9.24-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]pyridine-2,6-dicarboxylic acid

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PDB entries

Showing all 2 items

PDB-4bad:
Hen egg-white lysozyme structure in complex with the europium tris- hydroxymethyltriazoledipicolinate complex at 1.35 A resolution.

PDB-4bal:
Thaumatin from Thaumatococcus daniellii structure in complex with the europium tris-hydroxymethyltriazoledipicolinate complex at 1.30 A resolution.

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