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- ChemComp-VSL: methyl 4,5,6,7-tetrahydro-2H-indazole-3-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: VSL
NameName: methyl 4,5,6,7-tetrahydro-2H-indazole-3-carboxylate

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Chemical information

Composition
Formula: C9H12N2O2 / Number of atoms: 25 / Formula weight: 180.204 / Formal charge: 0
Others

7fm3

Type: non-polymer / PDB classification: HETAIN / Three letter code: VSL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FM3
History
Create componentSep 2, 2022
Initial releaseNov 2, 2022
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(OC)c1[NH]nc2CCCCc12
CACTVS 3.385COC(=O)c1[nH]nc2CCCCc12
OpenEye OEToolkits 2.0.7COC(=O)c1c2c(n[nH]1)CCCC2

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1[nH]nc2CCCCc12
OpenEye OEToolkits 2.0.7COC(=O)c1c2c(n[nH]1)CCCC2

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InChI

InChI 1.06InChI=1S/C9H12N2O2/c1-13-9(12)8-6-4-2-3-5-7(6)10-11-8/h2-5H2,1H3,(H,10,11)

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InChIKey

InChI 1.06FCGHXNFPSZTBIQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 4,5,6,7-tetrahydro-2H-indazole-3-carboxylate
OpenEye OEToolkits 2.0.7methyl 4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylate

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PDB entries

Showing all 3 items

PDB-7fm3:
PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P05H09 from the F2X-Universal Library

PDB-9fwt:
Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00259

PDB-9ieb:
Human Deoxyhypusine Synthase Fragment Screening Campaign - ligand VT00259

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