Chemical Components in the PDB

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FQT : Summary

Code

FQT

One-letter code

X

Molecule name

[(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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(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

Formula

C24 H43 N3 O15 P2

Formal charge

0

Molecular weight

675.557 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCC(=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
SMILES OpenEye OEToolkits 2.0.6 CCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2CC=C(NC2=O)N)O)O)OC(=O)CCCCC
Canonical SMILES CACTVS 3.385 CCCCCC(=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
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCC(=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

IUPAC InChI

InChI=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

IUPAC InChI key

ZCBKOYRYPJUKTK-PFMQYRJWSA-N
FQT

wwPDB Information

Atom count

87 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-24

Last modified at

2019-05-10

Status

Released

Obsoleted

Not Assigned