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- ChemComp-KYX: N-{4-[(2,2-dimethylpropyl)carbamamido]phenyl}-1H-indazole-7-carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: KYX
NameName: N-{4-[(2,2-dimethylpropyl)carbamamido]phenyl}-1H-indazole-7-carboxamide

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Chemical information

Composition
Formula: C20H23N5O2 / Number of atoms: 50 / Formula weight: 365.429 / Formal charge: 0
Others

7tza

Type: non-polymer / PDB classification: HETAIN / Three letter code: KYX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TZA
History
Create componentFeb 24, 2022
Initial releaseAug 31, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01CC(C)(C)CNC(=O)Nc1ccc(cc1)NC(=O)c1cccc2cn[NH]c12
CACTVS 3.385CC(C)(C)CNC(=O)Nc1ccc(NC(=O)c2cccc3cn[nH]c23)cc1
OpenEye OEToolkits 2.0.7CC(C)(C)CNC(=O)Nc1ccc(cc1)NC(=O)c2cccc3c2[nH]nc3

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)CNC(=O)Nc1ccc(NC(=O)c2cccc3cn[nH]c23)cc1
OpenEye OEToolkits 2.0.7CC(C)(C)CNC(=O)Nc1ccc(cc1)NC(=O)c2cccc3c2[nH]nc3

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InChI

InChI 1.03InChI=1S/C20H23N5O2/c1-20(2,3)12-21-19(27)24-15-9-7-14(8-10-15)23-18(26)16-6-4-5-13-11-22-25-17(13)16/h4-11H,12H2,1-3H3,(H,22,25)(H,23,26)(H2,21,24,27)

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InChIKey

InChI 1.03RKYDKVAEPCHCFH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(2,2-dimethylpropyl)carbamamido]phenyl}-1H-indazole-7-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[4-(2,2-dimethylpropylcarbamoylamino)phenyl]-1~{H}-indazole-7-carboxamide

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PDB entries

Showing all 1 items

PDB-7tza:
Structure of PQS Response Protein PqsE in complex with N-(4-(3-neopentylureido)phenyl)-1H-indazole-7-carboxamide

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