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- ChemComp-LMI: tert-butyl N-[3-[[4-(oxidanylcarbamoyl)phenyl]methylamino]-3-oxid... -

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Basic information

EntryDatabase: PDB chemical components / ID: LMI
NameName: tert-butyl N-[3-[[4-(oxidanylcarbamoyl)phenyl]methylamino]-3-oxidanylidene-propyl]carbamate

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Chemical information

Composition
Formula: C16H23N3O5 / Number of atoms: 47 / Formula weight: 337.371 / Formal charge: 0
Others

8he2

Type: non-polymer / PDB classification: HETAIN / Three letter code: LMI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HE2
History
Create componentNov 25, 2022
Initial releaseMay 31, 2023
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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)OC(=O)NCCC(=O)NCc1ccc(cc1)C(=O)NO
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NCCC(=O)NCc1ccc(cc1)C(=O)NO

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)NCCC(=O)NCc1ccc(cc1)C(=O)NO
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NCCC(=O)NCc1ccc(cc1)C(=O)NO

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InChI

InChI 1.06InChI=1S/C16H23N3O5/c1-16(2,3)24-15(22)17-9-8-13(20)18-10-11-4-6-12(7-5-11)14(21)19-23/h4-7,23H,8-10H2,1-3H3,(H,17,22)(H,18,20)(H,19,21)

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InChIKey

InChI 1.06XZBWQLIYDNHHJF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8he2:
The structure of chitin deacetylase Pst_13661 from Puccinia striiformis f. sp. tritici

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