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- ChemComp-2BO: N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2BO
NameName: N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-threonine

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Chemical information

Composition
Formula: C12H19N2O8P / Number of atoms: 42 / Formula weight: 350.262 / Formal charge: 0
Others

4lnl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2BO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LNL
History
Create componentSep 18, 2013
Initial releaseNov 6, 2013
External linksUniChem / ChemSpider / 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(NCc1c(cnc(c1O)C)COP(=O)(O)O)C(O)C
CACTVS 3.385C[CH](O)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C(C)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]([C@@H](C)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/t7-,10+/m1/s1

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InChIKey

InChI 1.03IZWQBQLGLAKRMN-XCBNKYQSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-threonine
OpenEye OEToolkits 1.7.6(2S,3R)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-butanoic acid

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PDB entries

Showing all 4 items

PDB-4lnl:
Structure of Escherichia coli Threonine Aldolase in Complex with Allo-Thr

PDB-4wxg:
Crystal structure of L-Serine Hydroxymethyltransferase in complex with a mixture of L-Threonine and Glycine

PDB-6ti1:
SHMT from Streptococcus thermophilus Tyr55Ser variant in complex with PLP/L-Threonine/Lys230 gem diamine complex

PDB-8h29:
Serine Palmitoyltransferase from Sphingobacterium multivorum complexed with L-threonine

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