Chemical Components in the PDB

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GBA : Summary

Code

GBA

One-letter code

X

Molecule name

8-bromoadenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 8-bromoadenosine
OpenEye OEToolkits 2.0.6 (2~{R},3~{R},4~{S},5~{R})-2-(6-azanyl-8-bromanyl-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Formula

C10 H12 Br N5 O4

Formal charge

0

Molecular weight

346.137 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12n(c(Br)nc1c(ncn2)N)C3C(O)C(O)C(CO)O3
SMILES CACTVS 3.385 Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(Br)nc12
SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)CO)O)O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Br)nc12
Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N

IUPAC InChI

InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1

IUPAC InChI key

VJUPMOPLUQHMLE-UUOKFMHZSA-N
GBA

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-18

Last modified at

2019-05-10

Status

Released

Obsoleted

Not Assigned