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- ChemComp-K5N: 2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: K5N
NameName: 2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide

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Chemical information

Composition
Formula: C21H22N4O4S / Number of atoms: 52 / Formula weight: 426.489 / Formal charge: 0
Others

6rj5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K5N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RJ5
History
Create componentApr 26, 2019
Initial releaseAug 7, 2019
External linksUniChem / ChemSpider / BindingDB / 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 3.385C[CH](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(=O)N[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)C(=O)NS(=O)(=O)C)NC(=O)c2cc(nn2C)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385C[C@@H](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(=O)N[S](C)(=O)=O
OpenEye OEToolkits 2.0.7C[C@H](c1ccc(cc1)C(=O)NS(=O)(=O)C)NC(=O)c2cc(nn2C)c3ccccc3

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InChI

InChI 1.03InChI=1S/C21H22N4O4S/c1-14(15-9-11-17(12-10-15)20(26)24-30(3,28)29)22-21(27)19-13-18(23-25(19)2)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,22,27)(H,24,26)/t14-/m1/s1

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InChIKey

InChI 1.03MRQUJSLINQBOAA-CQSZACIVSA-N

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PDB entries

Showing all 1 items

PDB-6rj5:
Crystal structure of PHGDH in complex with compound 39

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