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- ChemComp-R7Z: ~{N}-[(1~{S},2~{R})-1-(3-fluoranyl-2-methyl-phenyl)-1-oxidanyl-pe... -

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Basic information

EntryDatabase: PDB chemical components / ID: R7Z
NameName: ~{N}-[(1~{S},2~{R})-1-(3-fluoranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-1,3-dihydroindole-4-carboxamide

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Chemical information

Composition
Formula: C21H23FN2O3 / Number of atoms: 50 / Formula weight: 370.417 / Formal charge: 0
Others

7ael

Type: non-polymer / PDB classification: HETAIN / Three letter code: R7Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AEL
History
Create componentSep 17, 2020
Initial releaseMar 10, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCC[CH](NC(=O)c1cccc2NC(=O)Cc12)[CH](O)c3cccc(F)c3C
OpenEye OEToolkits 2.0.7CCCC(C(c1cccc(c1C)F)O)NC(=O)c2cccc3c2CC(=O)N3

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SMILES CANONICAL

CACTVS 3.385CCC[C@@H](NC(=O)c1cccc2NC(=O)Cc12)[C@@H](O)c3cccc(F)c3C
OpenEye OEToolkits 2.0.7CCC[C@H]([C@H](c1cccc(c1C)F)O)NC(=O)c2cccc3c2CC(=O)N3

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InChI

InChI 1.03InChI=1S/C21H23FN2O3/c1-3-6-18(20(26)13-7-4-9-16(22)12(13)2)24-21(27)14-8-5-10-17-15(14)11-19(25)23-17/h4-5,7-10,18,20,26H,3,6,11H2,1-2H3,(H,23,25)(H,24,27)/t18-,20+/m1/s1

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InChIKey

InChI 1.03MSZBLPYPBQYDNI-QUCCMNQESA-N

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PDB entries

Showing all 1 items

PDB-7ael:
alpha 1-antitrypsin (C232S) complexed with GSK716

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