Chemical Components in the PDB

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K28 : Summary

Code

K28

One-letter code

X

Molecule name

[(2~{R},3~{R},4~{R},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R},3~{R},4~{R},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate

Formula

C24 H30 N11 O10 P

Formal charge

0

Molecular weight

663.536 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O[P](O)(O)=O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
SMILES OpenEye OEToolkits 2.0.7 CN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O)OP(=O)(O)O)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O
Canonical SMILES CACTVS 3.385 CN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(O)=O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(CC#Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O

IUPAC InChI

InChI=1S/C24H30N11O10P/c1-33(5-10-15(37)17(39)23(43-10)34-9-31-13-19(25)27-7-29-21(13)34)4-2-3-12-32-14-20(26)28-8-30-22(14)35(12)24-18(45-46(40,41)42)16(38)11(6-36)44-24/h7-11,15-18,23-24,36-39H,4-6H2,1H3,(H2,25,27,29)(H2,26,28,30)(H2,40,41,42)/t10-,11-,15-,16-,17-,18-,23-,24-/m1/s1

IUPAC InChI key

LZWZGJMZXMPLGZ-KRSQEUQLSA-N
K28

wwPDB Information

Atom count

76 (46 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

2020-05-08

Status

Released

Obsoleted

Not Assigned