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- ChemComp-VMI: [(S)-1-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: VMI
NameName: [(S)-1-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1-oxidanyl-ethyl]-butoxy-phosphinic acid

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Chemical information

Composition
Formula: C18H32N4O11P3S / Number of atoms: 69 / Formula weight: 605.453 / Formal charge: 1
Others

8ogh

Type: non-polymer / PDB classification: HETAIN / Three letter code: VMI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OGH
History
Create componentMar 20, 2023
Initial releaseMay 10, 2023
Modify chargeOct 19, 2023
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

CACTVS 3.385CCCCO[P](O)(=O)[C](C)(O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
OpenEye OEToolkits 2.0.7CCCCOP(=O)(C(C)(c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCO[P](O)(=O)[C@](C)(O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
OpenEye OEToolkits 2.0.7CCCCOP(=O)([C@@](C)(c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O)O

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InChI

InChI 1.06InChI=1S/C18H31N4O11P3S/c1-5-6-8-31-34(24,25)18(4,23)17-22(11-14-10-20-13(3)21-16(14)19)12(2)15(37-17)7-9-32-36(29,30)33-35(26,27)28/h10,23H,5-9,11H2,1-4H3,(H5-,19,20,21,24,25,26,27,28,29,30)/p+1/t18-/m0/s1

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InChIKey

InChI 1.06KQPODQFTFSEDTF-SFHVURJKSA-O

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PDB entries

Showing all 1 items

PDB-8ogh:
Truncated 1-deoxy-D-xylulose 5-phosphate synthase (DXPS) from Mycobacterium tuberculosis with butylacetylphosphonate (BAP) bound

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