Chemical Components in the PDB

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A56 : Summary

Code

A56

One-letter code

X

Molecule name

6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-(3-bromonaphthalen-2-yl)-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits 1.5.0 6-(3-bromonaphthalen-2-yl)-1,3,5-triazine-2,4-diamine

Formula

C13 H10 Br N5

Formal charge

0

Molecular weight

316.156 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc3c(c1nc(nc(n1)N)N)cc2ccccc2c3
SMILES CACTVS 3.341 Nc1nc(N)nc(n1)c2cc3ccccc3cc2Br
SMILES OpenEye OEToolkits 1.5.0 c1ccc2cc(c(cc2c1)c3nc(nc(n3)N)N)Br
Canonical SMILES CACTVS 3.341 Nc1nc(N)nc(n1)c2cc3ccccc3cc2Br
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2cc(c(cc2c1)c3nc(nc(n3)N)N)Br

IUPAC InChI

InChI=1S/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)

IUPAC InChI key

RXSSKAZHCZWJPP-UHFFFAOYSA-N
A56

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned