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- ChemComp-S2C: S-2-(BORONOETHYL)-L-CYSTEINE -

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Basic information

EntryDatabase: PDB chemical components / ID: S2C
NameName: S-2-(boronoethyl)-L-cysteine

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Chemical information

Composition
Formula: C5H13BNO5S / Number of atoms: 26 / Formula weight: 210.036 / Formal charge: -1
Others

1hq5

CYS

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: C / Three letter code: S2C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1HQ5 / Parent comp.: CYS
History
Create componentDec 18, 2000
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 12.01O=C(O)C(N)CSCC[B-](O)(O)O
CACTVS 3.370N[CH](CSCC[B-](O)(O)O)C(O)=O
OpenEye OEToolkits 1.7.0[B-](CCSCC(C(=O)O)N)(O)(O)O

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SMILES CANONICAL

CACTVS 3.370N[C@@H](CSCC[B-](O)(O)O)C(O)=O
OpenEye OEToolkits 1.7.0[B-](CCSC[C@@H](C(=O)O)N)(O)(O)O

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InChI

InChI 1.03InChI=1S/C5H13BNO5S/c7-4(5(8)9)3-13-2-1-6(10,11)12/h4,10-12H,1-3,7H2,(H,8,9)/q-1/t4-/m0/s1

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InChIKey

InChI 1.03XLVRIIJULVQAMP-BYPYZUCNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}ethyl)(trihydroxy)borate(1-)
OpenEye OEToolkits 1.7.02-[(2R)-2-azanyl-3-hydroxy-3-oxo-propyl]sulfanylethyl-trihydroxy-boranuide

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