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- ChemComp-ECW: [2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-brom... -

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Basic information

EntryDatabase: PDB chemical components / ID: ECW
NameName: [2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate

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Chemical information

Composition
Formula: C18H19BrN2O6 / Number of atoms: 46 / Formula weight: 439.257 / Formal charge: 0
Others

7xj5

Type: non-polymer / PDB classification: HETAIN / Three letter code: ECW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XJ5
History
Create componentApr 19, 2022
Initial releaseApr 27, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2oc(c(Br)c2)[N+]([O-])=O
OpenEye OEToolkits 2.0.7CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2cc(c(o2)[N+](=O)[O-])Br

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2oc(c(Br)c2)[N+]([O-])=O
OpenEye OEToolkits 2.0.7CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2cc(c(o2)[N+](=O)[O-])Br

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InChI

InChI 1.03InChI=1S/C18H19BrN2O6/c1-18(2,3)20(10-12-7-5-4-6-8-12)15(22)11-26-17(23)14-9-13(19)16(27-14)21(24)25/h4-9H,10-11H2,1-3H3

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InChIKey

InChI 1.03ZLXQPKWHPMMLFG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7xj5:
Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester

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