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- ChemComp-QSP: (4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: QSP
NameName: (4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-oxidanyl-4-phosphono-butanoic acid

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Chemical information

Composition
Formula: C16H27N4O13P3S / Number of atoms: 64 / Formula weight: 608.391 / Formal charge: 0
Others

6r29

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QSP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R29
History
Create componentMar 16, 2019
Initial releaseSep 11, 2019
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 3.385Cc1ncc(CN2[CH](SC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)[C](O)(CCC(O)=O)[P](O)(O)=O)c(N)n1
OpenEye OEToolkits 2.0.7Cc1ncc(c(n1)N)CN2C(SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)C(CCC(=O)O)(O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CN2[C@H](SC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)[C@](O)(CCC(O)=O)[P](O)(O)=O)c(N)n1
OpenEye OEToolkits 2.0.7Cc1ncc(c(n1)N)CN2[C@H](SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)[C@@](CCC(=O)O)(O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C16H27N4O13P3S/c1-9-12(4-6-32-36(30,31)33-35(27,28)29)37-15(16(23,34(24,25)26)5-3-13(21)22)20(9)8-11-7-18-10(2)19-14(11)17/h7,15,23H,3-6,8H2,1-2H3,(H,21,22)(H,30,31)(H2,17,18,19)(H2,24,25,26)(H2,27,28,29)/t15-,16+/m1/s1

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InChIKey

InChI 1.03XWZWGSGHSWWOAH-CVEARBPZSA-N

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PDB entries

Showing all 3 items

PDB-6r29:
Crystal structure of the SucA domain of Mycobacterium smegmatis KGD cocrystallized with succinylphosphonate

PDB-6r2b:
Crystal structure of the SucA domain of Mycobacterium smegmatis KGD after soaking with succinylphosphonate

PDB-8p5w:
Single particle cryo-EM structure of homohexameric 2-oxoglutarate dehydrogenase OdhA from Corynebacterium glutamicum following reaction with the 2-oxoglutarate analogue succinyl phosphonate

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