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



MBN : Atoms of Molecule

Total Number of Atoms: 15
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 0.0 0.001 2.432
2 C1 C C1 N Y N 0 0.0 0.001 0.925
3 C2 C C2 N Y N 0 1.197 0.0 0.234
4 C3 C C3 N Y N 0 1.197 0.0 -1.147
5 C4 C C4 N Y N 0 0.0 0.0 -1.838
6 C5 C C5 N Y N 0 -1.197 0.001 -1.147
7 C6 C C6 N Y N 0 -1.197 -0.003 0.234
8 H1 H 1H N N N 0 0.889 -0.514 2.796
9 H2A H 2H N N N 0 0.001 1.028 2.796
10 H3A H 3H N N N 0 -0.89 -0.511 2.796
11 H2 H H2 N N N 0 2.132 -0.001 0.774
12 H3 H H3 N N N 0 2.132 -0.001 -1.687
13 H4 H H4 N N N 0 0.0 0.001 -2.918
14 H5 H H5 N N N 0 -2.132 0.002 -1.687
15 H6 H H6 N N N 0 -2.132 -0.002 0.774



MBN : Chemical Bonds

Total Number of Bonds: 15
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C C1 C C sing 1.51 N N
2 C H1 C H sing 1.09 N N
3 C H2A C H sing 1.09 N N
4 C H3A C H sing 1.09 N N
5 C1 C2 C C doub 1.38 N Y
6 C1 C6 C C sing 1.38 N Y
7 C2 C3 C C sing 1.38 N Y
8 C2 H2 C H sing 1.08 N N
9 C3 C4 C C doub 1.38 N Y
10 C3 H3 C H sing 1.08 N N
11 C4 C5 C C sing 1.38 N Y
12 C4 H4 C H sing 1.08 N N
13 C5 C6 C C doub 1.38 N Y
14 C5 H5 C H sing 1.08 N N
15 C6 H6 C H sing 1.08 N N



MBN : Used in PDB Entries

Total Number of PDB Entries: 29
Ligand Code PDB Entry ID Type Total Distinct
MBN 1jlx Open in New Window Bound ligand 2 1
MBN 1r1x Open in New Window Bound ligand 2 1
MBN 1yzi Open in New Window Bound ligand 3 1
MBN 2dn1 Open in New Window Bound ligand 2 1
MBN 2vrl Open in New Window Bound ligand 2 1
MBN 3d17 Open in New Window Bound ligand 1 1
MBN 3d7o Open in New Window Bound ligand 1 1
MBN 3en1 Open in New Window Bound ligand 1 1
MBN 3guk Open in New Window Bound ligand 2 1
MBN 3hat Open in New Window Polymer component 1 1
MBN 3onz Open in New Window Bound ligand 4 1
MBN 3p5q Open in New Window Bound ligand 3 1
MBN 4i7k Open in New Window Bound ligand 2 1
MBN 4n8t Open in New Window Bound ligand 3 1
MBN 4ni0 Open in New Window Bound ligand 3 1
MBN 4ni1 Open in New Window Bound ligand 2 1
MBN 4w53 Open in New Window Bound ligand 1 1
MBN 4zbv Open in New Window Bound ligand 1 1
MBN 5bwe Open in New Window Bound ligand 2 1
MBN 5e6e Open in New Window Bound ligand 2 1
MBN 5hwv Open in New Window Bound ligand 2 1
MBN 5tds Open in New Window Bound ligand 9 1
MBN 5tdt Open in New Window Bound ligand 5 1
MBN 5xoo Open in New Window Bound ligand 1 1
MBN 7l39 Open in New Window Bound ligand 1 1
MBN 7l3a Open in New Window Bound ligand 1 1
MBN 7v41 Open in New Window Bound ligand 1 1
MBN 7yd9 Open in New Window Bound ligand 2 1
MBN 8fdm Open in New Window Bound ligand 2 1