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- ChemComp-GKZ: 1-[2-[4-[4-(4-chlorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]-3-oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: GKZ
NameName: 1-[2-[4-[4-(4-chlorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]-3-oxidanyl-phenoxy]ethyl]piperidin-1-ium-4-carboxamide

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Chemical information

Composition
Formula: C24H28ClN4O3 / Number of atoms: 60 / Formula weight: 455.957 / Formal charge: 1
Others

6hro

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GKZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HRO
History
Create componentSep 28, 2018
Initial releaseFeb 27, 2019
External linksUniChem / ChemSpider / 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 3.385Cc1n[nH]c(c2ccc(OCC[NH+]3CCC(CC3)C(N)=O)cc2O)c1c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6Cc1c(c([nH]n1)c2ccc(cc2O)OCC[NH+]3CCC(CC3)C(=O)N)c4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1n[nH]c(c2ccc(OCC[NH+]3CCC(CC3)C(N)=O)cc2O)c1c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6Cc1c(c([nH]n1)c2ccc(cc2O)OCC[NH+]3CCC(CC3)C(=O)N)c4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C24H27ClN4O3/c1-15-22(16-2-4-18(25)5-3-16)23(28-27-15)20-7-6-19(14-21(20)30)32-13-12-29-10-8-17(9-11-29)24(26)31/h2-7,14,17,30H,8-13H2,1H3,(H2,26,31)(H,27,28)/p+1

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InChIKey

InChI 1.03FIAWYOJOIHFYFE-UHFFFAOYSA-O

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PDB entries

Showing all 1 items

PDB-6hro:
Crystal structure of Ebolavirus glycoprotein in complex with inhibitor 118a

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