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- ChemComp-RJX: 4-[2-(3-chlorophenyl)acetamido]isoquinoline-6-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: RJX
NameName: 4-[2-(3-chlorophenyl)acetamido]isoquinoline-6-carboxylic acid

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Chemical information

Composition
Formula: C18H13ClN2O3 / Number of atoms: 37 / Formula weight: 340.76 / Formal charge: 0
Others

7gmh

Type: non-polymer / PDB classification: HETAIN / Three letter code: RJX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GMH
History
Create componentAug 22, 2023
Initial releaseNov 8, 2023
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

ACDLabs 12.01Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)C(=O)O
CACTVS 3.385OC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cc(cc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cc(cc3)C(=O)O

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InChI

InChI 1.06InChI=1S/C18H13ClN2O3/c19-14-3-1-2-11(6-14)7-17(22)21-16-10-20-9-13-5-4-12(18(23)24)8-15(13)16/h1-6,8-10H,7H2,(H,21,22)(H,23,24)

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InChIKey

InChI 1.06UKFWXTVAPKPVEE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[2-(3-chlorophenyl)acetamido]isoquinoline-6-carboxylic acid
OpenEye OEToolkits 2.0.74-[2-(3-chlorophenyl)ethanoylamino]isoquinoline-6-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7gmh:
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-90fd5f68-37 (Mpro-P2183)

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