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- ChemComp-RHC: (2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: RHC
NameName: (2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
Synonyms: 5-(3-AMINO-4,4-DIHYROXY-BUTYLSULFANYLMETHYL)-TETRAHYDRO-FURAN-2,3,4-TRIOL

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Chemical information

Composition
Formula: C9H17NO6S / Number of atoms: 34 / Formula weight: 267.299 / Formal charge: 0
Others

1jvi

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: RHC / Model coordinates PDB-ID: 1JVI
History
Create componentSep 10, 2001
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / DrugBank / KEGG_Ligand / Metabolights / Nikkaji / 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 10.04O=C(O)C(N)CCSCC1OC(O)C(O)C1O
CACTVS 3.341N[CH](CCSC[CH]1O[CH](O)[CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.5.0C(CSCC1C(C(C(O1)O)O)O)C(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 1.5.0C(CSC[C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9+/m0/s1

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InChIKey

InChI 1.03IQFWYNFDWRYSRA-OEQWSMLSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-amino-4-({[(2S,3S,4R,5R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred
OpenEye OEToolkits 1.5.0(2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

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PDB entries

Showing all 1 items

PDB-1jvi:
THE 2.2 ANGSTROM RESOLUTION STRUCTURE OF BACILLUS SUBTILIS LUXS/RIBOSILHOMOCYSTEINE COMPLEX

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