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- ChemComp-KRI: (S)-2-AMINO-4-[(2S,3R)-2,3,5-TRIHYDROXY-4-OXO-PENTYL]MERCAPTO-BUT... -

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Basic information

EntryDatabase: PDB chemical components / ID: KRI
NameName: (S)-2-amino-4-[(2S,3R)-2,3,5-trihydroxy-4-oxo-pentyl]mercapto-butyric acid

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Chemical information

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

1ycl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KRI / Model coordinates PDB-ID: 1YCL
History
Create componentJan 3, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / SureChEMBL / 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(C(O)C(O)CSCCC(N)C(=O)O)CO
CACTVS 3.341N[CH](CCSC[CH](O)[CH](O)C(=O)CO)C(O)=O
OpenEye OEToolkits 1.5.0C(CSCC(C(C(=O)CO)O)O)C(C(=O)O)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/t5-,7+,8-/m0/s1

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InChIKey

InChI 1.03QFXXRJSDEMCBPH-ARDNSNSESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-amino-4-{[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]sulfanyl}butanoic acid (non-preferred name)
OpenEye OEToolkits 1.5.0(2S)-2-amino-4-[(2S,3R)-2,3,5-trihydroxy-4-oxo-pentyl]sulfanyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-1ycl:
Crystal Structure of B. subtilis LuxS in Complex with a Catalytic 2-Ketone Intermediate

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