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- ChemComp-J7R: ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: J7R
NameName: ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide

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Chemical information

Composition
Formula: C24H24BrN5O4 / Number of atoms: 58 / Formula weight: 526.382 / Formal charge: 0
Others

7en8

Type: non-polymer / PDB classification: HETAIN / Three letter code: J7R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EN8
History
Create componentApr 21, 2021
Initial releaseJul 20, 2022
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385CNC(=O)c1cc(Br)cc(c1N[CH]2CCCC[CH]2NC(=O)c3cncc4ccccc34)[N](=O)=O
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(cc(c1NC2CCCCC2NC(=O)c3cncc4c3cccc4)N(=O)=O)Br

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cc(Br)cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)c3cncc4ccccc34)[N](=O)=O
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)c3cncc4c3cccc4)N(=O)=O)Br

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InChI

InChI 1.03InChI=1S/C24H24BrN5O4/c1-26-23(31)17-10-15(25)11-21(30(33)34)22(17)28-19-8-4-5-9-20(19)29-24(32)18-13-27-12-14-6-2-3-7-16(14)18/h2-3,6-7,10-13,19-20,28H,4-5,8-9H2,1H3,(H,26,31)(H,29,32)/t19-,20+/m1/s1

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InChIKey

InChI 1.03BPLNOSFMIIASSJ-UXHICEINSA-N

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PDB entries

Showing all 4 items

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PDB-7ene:
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Crystal structure of SARS-CoV-2 3CLpro M49K/S301P mutant in complex with WU-04

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