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- ChemComp-HJ8: (2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propano... -

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Basic information

EntryDatabase: PDB chemical components / ID: HJ8
NameName: (2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid

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Chemical information

Composition
Formula: C7H12N4O3 / Number of atoms: 26 / Formula weight: 200.195 / Formal charge: 0
Others

6q54

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HJ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q54
History
Create componentDec 7, 2018
Initial releaseApr 17, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385CCn1nnc(O)c1C[CH](N)C(O)=O
OpenEye OEToolkits 2.0.6CCn1c(c(nn1)O)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385CCn1nnc(O)c1C[C@H](N)C(O)=O
OpenEye OEToolkits 2.0.6CCn1c(c(nn1)O)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C7H12N4O3/c1-2-11-5(6(12)9-10-11)3-4(8)7(13)14/h4,12H,2-3,8H2,1H3,(H,13,14)/t4-/m0/s1

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InChIKey

InChI 1.03ROBLGUMDXHEHOO-BYPYZUCNSA-N

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PDB entries

Showing all 1 items

PDB-6q54:
Structure of GluA2 ligand-binding domain (S1S2J) in complex with the agonist (S)-2-Amino-3-(1-ethyl-4-hydroxy-1H-1,2,3-triazol-5-yl)propanoic acid at 1.4 A resolution

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