Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

6BI : Summary

Code

6BI

One-letter code

X

Molecule name

[(2~{R},3~{S},4~{R},5~{R})-5-[6-(ethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{R},5~{R})-5-[6-[6-(2-chloranylethanoylamino)hexylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C18 H28 Cl N6 O8 P

Formal charge

0

Molecular weight

522.877 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(NCCCCCCNC(=O)CCl)ncnc23
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)NCCCCCCNC(=O)CCl
Canonical SMILES CACTVS 3.385 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NCCCCCCNC(=O)CCl)ncnc23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NCCCCCCNC(=O)CCl

IUPAC InChI

InChI=1S/C18H28ClN6O8P/c19-7-12(26)20-5-3-1-2-4-6-21-16-13-17(23-9-22-16)25(10-24-13)18-15(28)14(27)11(33-18)8-32-34(29,30)31/h9-11,14-15,18,27-28H,1-8H2,(H,20,26)(H,21,22,23)(H2,29,30,31)/t11-,14-,15-,18-/m1/s1

IUPAC InChI key

QFONDZUXFQHEPG-XKLVTHTNSA-N
6BI

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-26

Last modified at

2022-05-27

Status

Released

Obsoleted

Not Assigned