Chemical Components in the PDB

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GXY : Summary

Code

GXY

One-letter code

X

Molecule name

4-bromo-2,5-dimethoxyaniline

Systematic names

ProgramVersionName
ACDLabs 12.01 4-bromo-2,5-dimethoxyaniline
OpenEye OEToolkits 2.0.6 4-bromanyl-2,5-dimethoxy-aniline

Formula

C8 H10 Br N O2

Formal charge

0

Molecular weight

232.074 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1cc(Br)c(OC)cc1N
SMILES CACTVS 3.385 COc1cc(Br)c(OC)cc1N
SMILES OpenEye OEToolkits 2.0.6 COc1cc(c(cc1Br)OC)N
Canonical SMILES CACTVS 3.385 COc1cc(Br)c(OC)cc1N
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc(c(cc1Br)OC)N

IUPAC InChI

InChI=1S/C8H10BrNO2/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4H,10H2,1-2H3

IUPAC InChI key

YLONQFVJDASUEB-UHFFFAOYSA-N
GXY

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-04

Last modified at

2018-08-17

Status

Released

Obsoleted

Not Assigned