Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

AUG : Summary

Code

AUG

One-letter code

X

Molecule name

6-(3-bromophenyl)pteridine-2,4,7-triamine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(3-bromophenyl)pteridine-2,4,7-triamine
OpenEye OEToolkits 2.0.4 6-(3-bromophenyl)pteridine-2,4,7-triamine

Formula

C12 H10 Br N7

Formal charge

0

Molecular weight

332.159 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Br
SMILES CACTVS 3.385 Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Br)c3
SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)Br)c2c(nc3c(n2)c(nc(n3)N)N)N
Canonical SMILES CACTVS 3.385 Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Br)c3
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)Br)c2c(nc3c(n2)c(nc(n3)N)N)N

IUPAC InChI

InChI=1S/C12H10BrN7/c13-6-3-1-2-5(4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,(H6,14,15,16,18,19,20)

IUPAC InChI key

UWFFWZGQGRBIBG-UHFFFAOYSA-N
AUG

wwPDB Information

Atom count

30 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-29

Last modified at

2016-04-08

Status

Released

Obsoleted

Not Assigned