Chemical Components in the PDB

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XBZ : Summary

Code

XBZ

One-letter code

X

Molecule name

1,2,4-trimethylbenzene

Systematic names

ProgramVersionName
ACDLabs 12.01 1,2,4-trimethylbenzene
OpenEye OEToolkits 1.7.6 1,2,4-trimethylbenzene

Formula

C9 H12

Formal charge

0

Molecular weight

120.192 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc(c1C)C)C
SMILES CACTVS 3.385 Cc1ccc(C)c(C)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(c(c1)C)C
Canonical SMILES CACTVS 3.385 Cc1ccc(C)c(C)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(c(c1)C)C

IUPAC InChI

InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3

IUPAC InChI key

GWHJZXXIDMPWGX-UHFFFAOYSA-N
XBZ

wwPDB Information

Atom count

21 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-11-11

Last modified at

2016-02-26

Status

Released

Obsoleted

Not Assigned