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- ChemComp-6CS: (4S,5S)-5-HYDROXY-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6CS
NameName: (4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid

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Chemical information

Composition
Formula: C6H10N2O3 / Number of atoms: 21 / Formula weight: 158.155 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6CS / Ideal coordinates details: Corina
History
Create componentJun 15, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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(O)C1N=C(NCC1O)C
CACTVS 3.341CC1=N[CH]([CH](O)CN1)C(O)=O
OpenEye OEToolkits 1.5.0CC1=NC(C(CN1)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC1=N[C@@H]([C@@H](O)CN1)C(O)=O
OpenEye OEToolkits 1.5.0CC1=N[C@@H]([C@H](CN1)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1

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InChIKey

InChI 1.03KIIBBJKLKFTNQO-WHFBIAKZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits 1.5.0(4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid

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PDB entries

Showing all 3 items

PDB-2q89:
Crystal structure of EhuB in complex with hydroxyectoine

PDB-2vpo:
High resolution structure of the periplasmic binding protein TeaA from TeaABC TRAP transporter of Halomonas elongata in complex with hydroxyectoine

PDB-4q5o:
Crystal structure of EctD from S. alaskensis with 2-oxoglutarate and 5-hydroxyectoine

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