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- ChemComp-MXB: (R,E)-2-(hydroxyimino)-N-(3-(4-((2-methyl-1H-imidazol-1-yl)methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: MXB
NameName: (R,E)-2-(hydroxyimino)-N-(3-(4-((2-methyl-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)-1-phenylpropyl)acetamide
Synonyms: (2~{E})-2-hydroxyimino-~{N}-[(1~{R})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamide

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Chemical information

Composition
Formula: C18H21N7O2 / Number of atoms: 48 / Formula weight: 367.405 / Formal charge: 0
Others

6t9p

Type: non-polymer / PDB classification: HETAIN / Three letter code: MXB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T9P
History
Create componentOct 28, 2019
Initial releaseJul 15, 2020
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 3.385Cc1nccn1Cc2cn(CC[CH](NC(=O)C=NO)c3ccccc3)nn2
OpenEye OEToolkits 2.0.7Cc1nccn1Cc2cn(nn2)CCC(c3ccccc3)NC(=O)C=NO

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SMILES CANONICAL

CACTVS 3.385Cc1nccn1Cc2cn(CC[C@@H](NC(=O)\C=N\O)c3ccccc3)nn2
OpenEye OEToolkits 2.0.7Cc1nccn1Cc2cn(nn2)CC[C@H](c3ccccc3)NC(=O)/C=N/O

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InChI

InChI 1.03InChI=1S/C18H21N7O2/c1-14-19-8-10-24(14)12-16-13-25(23-22-16)9-7-17(21-18(26)11-20-27)15-5-3-2-4-6-15/h2-6,8,10-11,13,17,27H,7,9,12H2,1H3,(H,21,26)/b20-11+/t17-/m1/s1

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InChIKey

InChI 1.03ZMAXDRHDDCRKQC-MLHZQLSASA-N

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PDB entries

Showing all 1 items

PDB-6t9p:
Human Butyrylcholinesterase in complex with 2-(N-hydroxyimino)-N-[(1R)-3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1- phenylpropyl]acetamide

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