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- ChemComp-G5M: (2S)-2-{[2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}... -

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Basic information

EntryDatabase: PDB chemical components / ID: G5M
NameName: (2S)-2-{[2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid
Commentantibiotic*YM

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Chemical information

Composition
Formula: C13H22N2O10S / Number of atoms: 48 / Formula weight: 398.386 / Formal charge: 0
Others

6dck
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G5M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DCK
History
Create componentMay 8, 2018
Initial releaseApr 13, 2022
External linksUniChem / ChemSpider / Brenda / ChEBI / Metabolights / Nikkaji / PubChem / PubChem_TPharma / ZINC / 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 12.01C(NC1C(OC(CC(O)=O)C(O)=O)OC(C(O)C1O)CO)(C(CS)N)=O
CACTVS 3.385N[CH](CS)C(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH](CC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C(C1C(C(C(C(O1)OC(CC(=O)O)C(=O)O)NC(=O)C(CS)N)O)O)O

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CS)N)O)O)O

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InChI

InChI 1.03InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/t4-,5-,6+,8+,9+,10+,13-/m0/s1

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InChIKey

InChI 1.03UHNHELGKNQMNGF-AOQKXWSCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-{[2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid
OpenEye OEToolkits 2.0.6(2~{S})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-[[(2~{R})-2-azanyl-3-sulfanyl-propanoyl]amino]-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxybutanedioic acid

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PDB entries

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PDB-7rzb:
BrxA from Staphylococcus aureus with bacillithiol mixed disulfide

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