Chemical Components in the PDB

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MBR : Summary

Code

MBR

One-letter code

X

Molecule name

TRIBROMOMETHANE

Systematic names

ProgramVersionName
ACDLabs 10.04 tribromomethane
OpenEye OEToolkits 1.5.0 tribromomethane

Formula

C H Br3

Formal charge

0

Molecular weight

252.731 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 BrC(Br)Br
SMILES CACTVS 3.341 BrC(Br)Br
SMILES OpenEye OEToolkits 1.5.0 C(Br)(Br)Br
Canonical SMILES CACTVS 3.341 BrC(Br)Br
Canonical SMILES OpenEye OEToolkits 1.5.0 C(Br)(Br)Br

IUPAC InChI

InChI=1S/CHBr3/c2-1(3)4/h1H

IUPAC InChI key

DIKBFYAXUHHXCS-UHFFFAOYSA-N
MBR

wwPDB Information

Atom count

5 (4 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

2014-09-12

Status

Released

Obsoleted

Not Assigned



MBR : Atoms of Molecule

Total Number of Atoms: 5
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 0.0 0.617 0.0
2 BR2 BR BR2 N N N 0 -1.853 -0.038 -0.038
3 BR1 BR BR1 N N N 0 0.893 -0.038 1.624
4 BR3 BR BR3 N N N 0 0.959 -0.038 -1.585
5 H1 H H1 N N N 0 0.0 1.707 0.0



MBR : Chemical Bonds

Total Number of Bonds: 4
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 BR2 C BR sing 1.97 N N
2 C1 BR1 C BR sing 1.97 N N
3 C1 BR3 C BR sing 1.96 N N
4 C1 H1 C H sing 1.09 N N



MBR : Used in PDB Entries

Total Number of PDB Entries: 9
Ligand Code PDB Entry ID Type Total Distinct
MBR 1ba3 Open in New Window Bound ligand 2 1
MBR 3zkr Open in New Window Bound ligand 22 1
MBR 4hfd Open in New Window Bound ligand 15 1
MBR 4hfh Open in New Window Bound ligand 10 1
MBR 5hcj Open in New Window Bound ligand 1 1
MBR 5hcm Open in New Window Bound ligand 1 1
MBR 5mzq Open in New Window Bound ligand 5 1
MBR 5mzt Open in New Window Bound ligand 10 1
MBR 6emx Open in New Window Bound ligand 6 1