Chemical Components in the PDB

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MBN : Summary

Code

MBN

One-letter code

X

Molecule name

TOLUENE

Systematic names

ProgramVersionName
ACDLabs 10.04 methylbenzene
OpenEye OEToolkits 1.5.0 methylbenzene

Formula

C7 H8

Formal charge

0

Molecular weight

92.138 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c1ccccc1C
SMILES CACTVS 3.341 Cc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 Cc1ccccc1
Canonical SMILES CACTVS 3.341 Cc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccccc1

IUPAC InChI

InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3

IUPAC InChI key

YXFVVABEGXRONW-UHFFFAOYSA-N
MBN

wwPDB Information

Atom count

15 (7 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