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- ChemComp-K2U: (3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: K2U
NameName: (3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)butanoic acid

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Chemical information

Composition
Formula: C18H20O3S / Number of atoms: 42 / Formula weight: 316.415 / Formal charge: 0
Others

6iky

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K2U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IKY
History
Create componentNov 4, 2018
Initial releaseOct 23, 2019
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 3.385O[CH](SCc1ccccc1)[CH](CC(O)=O)Cc2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(CC(=O)O)C(O)SCc2ccccc2

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SMILES CANONICAL

CACTVS 3.385O[C@H](SCc1ccccc1)[C@@H](CC(O)=O)Cc2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@H](CC(=O)O)[C@H](O)SCc2ccccc2

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InChI

InChI 1.03InChI=1S/C18H20O3S/c19-17(20)12-16(11-14-7-3-1-4-8-14)18(21)22-13-15-9-5-2-6-10-15/h1-10,16,18,21H,11-13H2,(H,19,20)/t16-,18-/m1/s1

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InChIKey

InChI 1.03OBXQOECJZPGJTO-SJLPKXTDSA-N

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PDB entries

Showing all 4 items

PDB-6iky:
K2U complex structure of peptide deformylase from Xanthomonas oryzae pv. oryzae

PDB-6jev:
K2U bound crystal structure of class I type a peptide deformylase from Acinetobacter baumanii

PDB-6jf5:
K2U bound crystal structure of class I type b peptide deformylase from Acinetobacter baumannii

PDB-6jfq:
K2U bound crystal structure of class II peptide deformylase from methicillin resistant Staphylococcus aureus

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