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- ChemComp-4IO: 5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4IO
NameName: 5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate

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Chemical information

Composition
Formula: C20H12ClN3O6S / Number of atoms: 43 / Formula weight: 457.844 / Formal charge: 0
Others

7rc1

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4IO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RC1
History
Create componentJul 8, 2021
Initial releaseSep 29, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01[O-][N+](=O)c1cc(ccc1)S(=O)(=O)n1ccc2cc(ccc21)C(=O)Oc1cc(Cl)cnc1
CACTVS 3.385[O-][N+](=O)c1cccc(c1)[S](=O)(=O)n2ccc3cc(ccc23)C(=O)Oc4cncc(Cl)c4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)n2ccc3c2ccc(c3)C(=O)Oc4cc(cnc4)Cl)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385[O-][N+](=O)c1cccc(c1)[S](=O)(=O)n2ccc3cc(ccc23)C(=O)Oc4cncc(Cl)c4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)n2ccc3c2ccc(c3)C(=O)Oc4cc(cnc4)Cl)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C20H12ClN3O6S/c21-15-9-17(12-22-11-15)30-20(25)14-4-5-19-13(8-14)6-7-23(19)31(28,29)18-3-1-2-16(10-18)24(26)27/h1-12H

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InChIKey

InChI 1.03LXKXHISGOOZAGB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate
OpenEye OEToolkits 2.0.7(5-chloranylpyridin-3-yl) 1-(3-nitrophenyl)sulfonylindole-5-carboxylate

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PDB entries

Showing all 1 items

PDB-7rc1:
X-ray Structure of SARS-CoV main protease covalently modified by compound GRL-0686

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