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- ChemComp-KS9: (phenylmethyl) N-[(3S,4S)-4-methyl-2-oxidanylidene-hexan-3-yl]car... -

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Basic information

EntryDatabase: PDB chemical components / ID: KS9
NameName: (phenylmethyl) N-[(3S,4S)-4-methyl-2-oxidanylidene-hexan-3-yl]carbamate
Synonyms: benzyl ((3S,4R)-1-chloro-4-methyl-2-oxohexan-3-yl)carb (reacted form of)

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Chemical information

Composition
Formula: C15H21NO3 / Number of atoms: 40 / Formula weight: 263.332 / Formal charge: 0
Others

8a1l

Type: non-polymer / PDB classification: HETAIN / Three letter code: KS9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A1L
History
Create componentJun 7, 2022
Modify synonymsJun 7, 2022
Modify descriptorAug 22, 2022
Initial releaseJun 14, 2023
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 3.385CC[CH](C)[CH](NC(=O)OCc1ccccc1)C(C)=O
OpenEye OEToolkits 2.0.7CCC(C)C(C(=O)C)NC(=O)OCc1ccccc1

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(C)=O
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@@H](C(=O)C)NC(=O)OCc1ccccc1

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InChI

InChI 1.06InChI=1S/C15H21NO3/c1-4-11(2)14(12(3)17)16-15(18)19-10-13-8-6-5-7-9-13/h5-9,11,14H,4,10H2,1-3H3,(H,16,18)/t11-,14-/m0/s1

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InChIKey

InChI 1.06TXYUIZZOGVQKQF-FZMZJTMJSA-N

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PDB entries

Showing all 1 items

PDB-8a1l:
Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with alpha-chloro ketone 2

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