Chemical Components in the PDB

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PXY : Summary

Code

PXY

One-letter code

X

Molecule name

PARA-XYLENE

Systematic names

ProgramVersionName
ACDLabs 10.04 1,4-dimethylbenzene
OpenEye OEToolkits 1.5.0 1,4-dimethylbenzene

Formula

C8 H10

Formal charge

0

Molecular weight

106.165 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c1cc(ccc1C)C
SMILES CACTVS 3.341 Cc1ccc(C)cc1
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)C
Canonical SMILES CACTVS 3.341 Cc1ccc(C)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)C

IUPAC InChI

InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3

IUPAC InChI key

URLKBWYHVLBVBO-UHFFFAOYSA-N
PXY

wwPDB Information

Atom count

18 (8 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