Chemical Components in the PDB

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K2W : Summary

Code

K2W

One-letter code

X

Molecule name

(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]but-3-ynylamino]methyl]oxolane-3,4-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]but-3-ynylamino]methyl]oxolane-3,4-diol

Formula

C24 H29 N11 O7

Formal charge

0

Molecular weight

583.557 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CNCCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNCCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNCCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N)O)O)N

IUPAC InChI

InChI=1S/C24H29N11O7/c25-19-13-21(30-7-28-19)34(9-32-13)23-17(39)15(37)10(41-23)5-27-4-2-1-3-12-33-14-20(26)29-8-31-22(14)35(12)24-18(40)16(38)11(6-36)42-24/h7-11,15-18,23-24,27,36-40H,2,4-6H2,(H2,25,28,30)(H2,26,29,31)/t10-,11-,15-,16-,17-,18-,23-,24-/m1/s1

IUPAC InChI key

HUYGUSYCJOKUJB-KRSQEUQLSA-N
K2W

wwPDB Information

Atom count

71 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-16

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned