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- ChemComp-7TS: (5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7TS
NameName: (5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C11H14N3O7P / Number of atoms: 36 / Formula weight: 331.219 / Formal charge: 0
Others

5u3f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7TS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U3F
History
Create componentDec 6, 2016
Initial releaseMar 22, 2017
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 12.01n2c(C)c(O)c(CNC=1C(=O)NOC=1)c(c2)COP(O)(O)=O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNC2=CONC2=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CONC2=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNC2=CONC2=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CONC2=O)O

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InChI

InChI 1.03InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)

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InChIKey

InChI 1.03PXWFNGNWQUPGPJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate
OpenEye OEToolkits 2.0.6[6-methyl-5-oxidanyl-4-[[(3-oxidanylidene-1,2-oxazol-4-yl)amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 6 items

PDB-5u3f:
Structure of Mycobacterium tuberculosis IlvE, a branched-chain amino acid transaminase, in complex with D-cycloserine derivative

PDB-7cep:
Crystal structure of L-cycloserine-bound form of cysteine desulfurase SufS from Bacillus subtilis

PDB-7ces:
Crystal structure of L-cycloserine-bound form of cysteine desulfurase SufS H121A from Bacillus subtilis

PDB-7cet:
Crystal structure of D-cycloserine-bound form of cysteine desulfurase NifS from Helicobacter pylori

PDB-7ceu:
Crystal structure of L-cycloserine-bound form of cysteine desulfurase NifS from Helicobacter pylori

PDB-7e6c:
Crystal structure of L-cycloserine-bound form of cysteine desulfurase SufS C361A from Bacillus subtilis

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