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- ChemComp-T9S: ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: T9S
NameName: ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate

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Chemical information

Composition
Formula: C10H12N2O2 / Number of atoms: 26 / Formula weight: 192.214 / Formal charge: 0
Others

5qy4

Type: non-polymer / PDB classification: HETAIN / Three letter code: T9S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QY4
History
Create componentMar 18, 2020
Initial releaseJun 10, 2020
External linksUniChem / ChemSpider / CompTox / PubChem / SureChEMBL / 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 12.01c21CN(Cc1cncc2)C(=O)OCC
CACTVS 3.385CCOC(=O)N1Cc2ccncc2C1
OpenEye OEToolkits 2.0.7CCOC(=O)N1Cc2ccncc2C1

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)N1Cc2ccncc2C1
OpenEye OEToolkits 2.0.7CCOC(=O)N1Cc2ccncc2C1

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InChI

InChI 1.03InChI=1S/C10H12N2O2/c1-2-14-10(13)12-6-8-3-4-11-5-9(8)7-12/h3-5H,2,6-7H2,1H3

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InChIKey

InChI 1.03NXDYQBHSITTWJS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate
OpenEye OEToolkits 2.0.7ethyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate

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PDB entries

Showing all 4 items

PDB-5qy4:
PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry B08a

PDB-7hud:
PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment B08 from the F2X-Entry Screen in monoclinic space group

PDB-7i14:
PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment B08 from the F2X-Entry Screen in orthorhombic space group

PDB-8ogs:
PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B08

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