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- ChemComp-HTL: 2-ACETYL-THIAMINE DIPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: HTL
NameName: 2-acetyl-thiamine diphosphate
Synonyms: 2-ACETYL-3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-4-METHYL-5-(4,6,6-TRIHYDROXY-3,5-DIOXA-4,6-DIPHOSPHAHEX-1-YL)THIAZO

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Chemical information

Composition
Formula: C14H21N4O8P2S / Number of atoms: 50 / Formula weight: 467.351 / Formal charge: 1
Others

1kek

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HTL / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1KEK
History
Create componentNov 26, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(c1sc(c([n+]1Cc2cnc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O)C
CACTVS 3.341CC(=O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
OpenEye OEToolkits 1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)C)CCOP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341CC(=O)c1sc(CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
OpenEye OEToolkits 1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)C)CCO[P@@](=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C14H20N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1

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InChIKey

InChI 1.03GYRGKLZCJRVYRV-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.042-acetyl-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
OpenEye OEToolkits 1.5.02-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-ethanoyl-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate

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