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- ChemComp-S1T: 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1S)-1-HYDROXYET... -

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Basic information

EntryDatabase: PDB chemical components / ID: S1T
NameName: 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1S)-1-hydroxyethyl]-3-methyl-2-thienyl}ethyl trihydrogen diphosphate
Synonyms: 2-[(1S)-1-HYDROXYETHYL]-3-DEAZA-THDP

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Chemical information

Composition
Formula: C15H23N3O8P2S / Number of atoms: 52 / Formula weight: 467.371 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: S1T / Ideal coordinates details: Corina V3.40
History
Create componentJun 18, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 10.04O=P(O)(O)OP(=O)(O)OCCc1sc(c(c1C)Cc2cnc(nc2N)C)C(O)C
CACTVS 3.341C[CH](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N
OpenEye OEToolkits 1.5.0Cc1c(sc(c1Cc2cnc(nc2N)C)C(C)O)CCOP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341C[C@H](O)c1sc(CCO[P@@](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N
OpenEye OEToolkits 1.5.0Cc1c(sc(c1Cc2cnc(nc2N)C)[C@H](C)O)CCO[P@](=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C15H23N3O8P2S/c1-8-12(6-11-7-17-10(3)18-15(11)16)14(9(2)19)29-13(8)4-5-25-28(23,24)26-27(20,21)22/h7,9,19H,4-6H2,1-3H3,(H,23,24)(H2,16,17,18)(H2,20,21,22)/t9-/m0/s1

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InChIKey

InChI 1.03ORVRYSKZCUVOLA-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1S)-1-hydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate
OpenEye OEToolkits 1.5.02-[4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-(1-hydroxyethyl)-3-methyl-thiophen-2-yl]ethyl phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-2q5l:
X-ray structure of phenylpyruvate decarboxylase in complex with 2-(1-hydroxyethyl)-3-deaza-ThDP

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