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- ChemComp-FQT: [(2~{S})-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylide... -

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Basic information

EntryDatabase: PDB chemical components / ID: FQT
NameName: [(2~{S})-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-1,4-dihydropyrimidin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-hexanoyloxy-propyl] hexanoate

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Chemical information

Composition
Formula: C24H43N3O15P2 / Number of atoms: 87 / Formula weight: 675.557 / Formal charge: 0
Others

6h59

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FQT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6H59
History
Create componentJul 24, 2018
Initial releaseMay 15, 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 3.385CCCCCC(=O)OC[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2CC=C(N)NC2=O)OC(=O)CCCCC
OpenEye OEToolkits 2.0.6CCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2CC=C(NC2=O)N)O)O)OC(=O)CCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCC(=O)OC[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2CC=C(N)NC2=O)OC(=O)CCCCC
OpenEye OEToolkits 2.0.6CCCCCC(=O)OC[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2CC=C(NC2=O)N)O)O)OC(=O)CCCCC

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InChI

InChI 1.03InChI=1S/C24H43N3O15P2/c1-3-5-7-9-19(28)37-13-16(40-20(29)10-8-6-4-2)14-38-43(33,34)42-44(35,36)39-15-17-21(30)22(31)23(41-17)27-12-11-18(25)26-24(27)32/h11,16-17,21-23,30-31H,3-10,12-15,25H2,1-2H3,(H,26,32)(H,33,34)(H,35,36)/t16-,17+,21+,22+,23+/m0/s1

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InChIKey

InChI 1.03ZCBKOYRYPJUKTK-PFMQYRJWSA-N

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PDB entries

Showing all 1 items

PDB-6h59:
Crystal structure of Mycobacterium tuberculosis phosphatidylinositol phosphate synthase (PgsA1) with CDP-DAG bound

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