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- ChemComp-GRH: (2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: GRH
NameName: (2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide

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Chemical information

Composition
Formula: C21H19ClN2O4S / Number of atoms: 48 / Formula weight: 430.905 / Formal charge: 0
Others

6hty

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GRH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HTY
History
Create componentOct 5, 2018
Initial releaseDec 4, 2019
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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](C(=O)Nc1ccc(Oc2cccc(Cl)c2)c(c1)[S](N)(=O)=O)c3ccccc3
OpenEye OEToolkits 2.0.6CC(c1ccccc1)C(=O)Nc2ccc(c(c2)S(=O)(=O)N)Oc3cccc(c3)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@@H](C(=O)Nc1ccc(Oc2cccc(Cl)c2)c(c1)[S](N)(=O)=O)c3ccccc3
OpenEye OEToolkits 2.0.6C[C@H](c1ccccc1)C(=O)Nc2ccc(c(c2)S(=O)(=O)N)Oc3cccc(c3)Cl

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InChI

InChI 1.03InChI=1S/C21H19ClN2O4S/c1-14(15-6-3-2-4-7-15)21(25)24-17-10-11-19(20(13-17)29(23,26)27)28-18-9-5-8-16(22)12-18/h2-14H,1H3,(H,24,25)(H2,23,26,27)/t14-/m1/s1

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InChIKey

InChI 1.03QEACKKQHBTVOBS-CQSZACIVSA-N

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PDB entries

Showing all 1 items

PDB-6hty:
PXR in complex with P2X4 inhibitor compound 25

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