Chemical Components in the PDB

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KW6 : Summary

Code

KW6

One-letter code

X

Molecule name

(2R,3R,4S,5R)-2-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{S},5~{R})-2-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Formula

C22 H19 N5 O4

Formal charge

0

Molecular weight

417.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(cc(C#Cc3cnc4ccccc4c3)c12)[CH]5O[CH](CO)[CH](O)[CH]5O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc(cn2)C#Cc3cn(c4c3c(ncn4)N)C5C(C(C(O5)CO)O)O
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cc(C#Cc3cnc4ccccc4c3)c12)[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc(cn2)C#Cc3cn(c4c3c(ncn4)N)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O

IUPAC InChI

InChI=1S/C22H19N5O4/c23-20-17-14(6-5-12-7-13-3-1-2-4-15(13)24-8-12)9-27(21(17)26-11-25-20)22-19(30)18(29)16(10-28)31-22/h1-4,7-9,11,16,18-19,22,28-30H,10H2,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1

IUPAC InChI key

ILUKGDRLISPDRN-WGQQHEPDSA-N
KW6

wwPDB Information

Atom count

50 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

Yes

Standard parent

ADN

Defined at

2022-06-07

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned