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- ChemComp-GOJ: ethyl 1~{H}-pyrazole-4-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: GOJ
NameName: ethyl 1~{H}-pyrazole-4-carboxylate

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Chemical information

Composition
Formula: C6H8N2O2 / Number of atoms: 18 / Formula weight: 140.14 / Formal charge: 0
Others

5qhi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GOJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QHI
History
Create componentMay 31, 2018
Initial releaseDec 19, 2018
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

CACTVS 3.385CCOC(=O)c1c[nH]nc1
OpenEye OEToolkits 2.0.6CCOC(=O)c1c[nH]nc1

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1c[nH]nc1
OpenEye OEToolkits 2.0.6CCOC(=O)c1c[nH]nc1

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InChI

InChI 1.03InChI=1S/C6H8N2O2/c1-2-10-6(9)5-3-7-8-4-5/h3-4H,2H2,1H3,(H,7,8)

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InChIKey

InChI 1.03KACZQOKEFKFNDB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6ethyl 1~{H}-pyrazole-4-carboxylate

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PDB entries

Showing all 5 items

PDB-5qhi:
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000271a

PDB-5rkg:
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1124201124

PDB-5s5u:
Tubulin-Z1124201124-complex

PDB-6qos:
Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 22 (Ethyl 1H-pyrazole-4-carboxylate)

PDB-7gpl:
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z975817026

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