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- ChemComp-3NM: 4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 3NM
NameName: 4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid

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Chemical information

Composition
Formula: C7H10NO6PS / Number of atoms: 26 / Formula weight: 267.196 / Formal charge: 0
Others

3nm1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3NM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NM1
History
Create componentJul 13, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / 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 12.01O=P(O)(O)OCCc1sc(nc1C)C(=O)O
CACTVS 3.370Cc1nc(sc1CCO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0Cc1c(sc(n1)C(=O)O)CCOP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.370Cc1nc(sc1CCO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0Cc1c(sc(n1)C(=O)O)CCOP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)

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InChIKey

InChI 1.03XWECMAHAKFWYNV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid
OpenEye OEToolkits 1.7.04-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid

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PDB entries

Showing all 3 items

PDB-3nm1:
The Crystal Structure of Candida glabrata THI6, a Bifunctional Enzyme involved in Thiamin Biosyhthesis of Eukaryotes

PDB-3o15:
Crystal Structure of Bacillus subtilis Thiamin Phosphate Synthase Complexed with a Carboxylated Thiazole Phosphate

PDB-3qh2:
Crystal structure of TenI from Bacillus subtilis complexed with product cThz-P

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