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- ChemComp-85F: (2R)-2-azanyl-3-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 85F
NameName: (2R)-2-azanyl-3-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-propanoic acid
Synonyms: L-Lanthionine

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Chemical information

Composition
Formula: C6H12N2O4S / Number of atoms: 25 / Formula weight: 208.235 / Formal charge: 0
Others

5xem

CYS

Type: L-peptide linking / PDB classification: ATOMP / Three letter code: 85F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XEM / Parent comp.: CYS
History
Create componentApr 20, 2017
Initial releaseApr 11, 2018
Modify synonymsJun 5, 2020
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

CACTVS 3.385N[CH](CSC[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C(C(C(=O)O)N)SCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CSC[C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C([C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1

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InChIKey

InChI 1.03DWPCPZJAHOETAG-IMJSIDKUSA-N

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PDB entries

Showing all 1 items

PDB-5xem:
Crystal structure of a hydrogen sulfide-producing enzyme (Fn1220) from Fusobacterium nucleatum in complex with L-lanthionine-PLP Schiff base

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