Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

8BR : Summary

Code

8BR

One-letter code

X

Molecule name

8-BROMO-ADENOSINE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 8-bromoadenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-5-(6-amino-8-bromo-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H13 Br N5 O7 P

Formal charge

0

Molecular weight

426.117 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc2nc1c(ncnc1n2C3OC(C(O)C3O)COP(=O)(O)O)N
SMILES CACTVS 3.341 Nc1ncnc2n([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c(Br)nc12
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c(Br)nc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N

IUPAC InChI

InChI=1S/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1

IUPAC InChI key

DNPIJKNXFSPNNY-UUOKFMHZSA-N
8BR

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned