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- ChemComp-K1U: (3R)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]butanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: K1U
NameName: (3R)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]butanoic acid

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Chemical information

Composition
Formula: C19H18O4S / Number of atoms: 42 / Formula weight: 342.409 / Formal charge: 0
Others

6ikt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K1U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IKT
History
Create componentNov 2, 2018
Initial releaseOct 23, 2019
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01OC(CC(Cc1ccccc1)C(=O)SCC(=O)c2ccccc2)=O
CACTVS 3.385OC(=O)C[CH](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(CC(=O)O)C(=O)SCC(=O)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385OC(=O)C[C@@H](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@H](CC(=O)O)C(=O)SCC(=O)c2ccccc2

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InChI

InChI 1.03InChI=1S/C19H18O4S/c20-17(15-9-5-2-6-10-15)13-24-19(23)16(12-18(21)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,21,22)/t16-/m1/s1

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InChIKey

InChI 1.03XBDWLLDIBQGWMW-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]butanoic acid
OpenEye OEToolkits 2.0.6(3~{R})-4-oxidanylidene-4-phenacylsulfanyl-3-(phenylmethyl)butanoic acid

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PDB entries

Showing all 5 items

PDB-6ikt:
K1U complex structure of peptide deformylase from Xanthomonas oryzae pv. oryzae

PDB-6jeu:
K1U bound crystal peptide deformylase from Acinetobacter baumanii

PDB-6jf4:
K1U bound crystal structure of class I type b peptide deformylase from Acinetobacter baumannii

PDB-6jfd:
K1U bound crystal structure of class I type b peptide deformylase from Pseudomonas aeruginosa

PDB-6jfg:
K1U bound crystal structure of class II peptide deformylase from methicillin resistant Staphylococcus aureus

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