Chemical Components in the PDB

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QTN : Summary

Code

QTN

One-letter code

X

Molecule name

(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-chloranyl-5-[4-[4-[[dimethyl(oxidanyl)-$l^{4}-sulfanyl]amino]phenyl]phenyl]-3~{H}-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-chloranyl-5-[4-[4-[[dimethyl(oxidanyl)-$l^{4}-sulfanyl]amino]phenyl]phenyl]-3~{H}-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol

Formula

C26 H27 Cl N4 O5 S

Formal charge

0

Molecular weight

543.034 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[S](C)(O)Nc1ccc(cc1)c2ccc(cc2)c3nc4[nH]c(O[CH]5CO[CH]6[CH](O)CO[CH]56)nc4cc3Cl
SMILES OpenEye OEToolkits 2.0.7 CS(C)(Nc1ccc(cc1)c2ccc(cc2)c3c(cc4c(n3)[nH]c(n4)OC5COC6C5OCC6O)Cl)O
Canonical SMILES CACTVS 3.385 C[S](C)(O)Nc1ccc(cc1)c2ccc(cc2)c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 CS(C)(Nc1ccc(cc1)c2ccc(cc2)c3c(cc4c(n3)[nH]c(n4)O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)Cl)O

IUPAC InChI

InChI=1S/C26H27ClN4O5S/c1-37(2,33)31-17-9-7-15(8-10-17)14-3-5-16(6-4-14)22-18(27)11-19-25(29-22)30-26(28-19)36-21-13-35-23-20(32)12-34-24(21)23/h3-11,20-21,23-24,31-33H,12-13H2,1-2H3,(H,28,29,30)/t20-,21-,23-,24-/m1/s1

IUPAC InChI key

LFEPFIOGKSTJHX-LUGTWXOSSA-N
QTN

wwPDB Information

Atom count

64 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-07

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned