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- ChemComp-QIW: (5M)-5-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dimethyl-1H-py... -

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Basic information

EntryDatabase: PDB chemical components / ID: QIW
NameName: (5M)-5-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

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Chemical information

Composition
Formula: C15H16N4O2 / Number of atoms: 37 / Formula weight: 284.313 / Formal charge: 0
Others

5spx

Type: non-polymer / PDB classification: HETAIN / Three letter code: QIW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SPX
History
Create componentJun 14, 2022
Initial releaseJul 6, 2022
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

ACDLabs 12.01OC(=O)c1c(c2cc3c(CC)c[NH]c3nc2)n(C)nc1C
CACTVS 3.385CCc1c[nH]c2ncc(cc12)c3n(C)nc(C)c3C(O)=O
OpenEye OEToolkits 2.0.7CCc1c[nH]c2c1cc(cn2)c3c(c(nn3C)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCc1c[nH]c2ncc(cc12)c3n(C)nc(C)c3C(O)=O
OpenEye OEToolkits 2.0.7CCc1c[nH]c2c1cc(cn2)c3c(c(nn3C)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H16N4O2/c1-4-9-6-16-14-11(9)5-10(7-17-14)13-12(15(20)21)8(2)18-19(13)3/h5-7H,4H2,1-3H3,(H,16,17)(H,20,21)

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InChIKey

InChI 1.03CJCWGFRSMPSRDX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5M)-5-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
OpenEye OEToolkits 2.0.75-(3-ethyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dimethyl-pyrazole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5spx:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003958539

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