Chemical Components in the PDB

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MKV : Summary

Code

MKV

One-letter code

X

Molecule name

2,3,4-tribromo-1H-pyrrole

Systematic names

ProgramVersionName
ACDLabs 12.01 2,3,4-tribromo-1H-pyrrole
OpenEye OEToolkits 2.0.7 2,3,4-tris(bromanyl)-1~{H}-pyrrole

Formula

C4 H2 Br3 N

Formal charge

0

Molecular weight

303.777 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(c(Br)c(Br)cn1)Br
SMILES CACTVS 3.385 Brc1[nH]cc(Br)c1Br
SMILES OpenEye OEToolkits 2.0.7 c1c(c(c([nH]1)Br)Br)Br
Canonical SMILES CACTVS 3.385 Brc1[nH]cc(Br)c1Br
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(c(c([nH]1)Br)Br)Br

IUPAC InChI

InChI=1S/C4H2Br3N/c5-2-1-8-4(7)3(2)6/h1,8H

IUPAC InChI key

KYSLACCYHUAOAK-UHFFFAOYSA-N
MKV

wwPDB Information

Atom count

10 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-08

Last modified at

2019-05-24

Status

Released

Obsoleted

Not Assigned



MKV : Atoms of Molecule

Total Number of Atoms: 10
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C02 C C1 N Y N 0 1.09 0.918 -0.004
2 C03 C C2 N Y N 0 0.012 0.105 -0.002
3 C05 C C3 N Y N 0 -1.135 0.925 -0.001
4 C07 C C4 N Y N 0 -0.715 2.207 -0.002
5 N08 N N1 N Y N 0 0.65 2.209 -0.004
6 BR01 BR BR1 N N N 0 2.897 0.362 0.002
7 H2 H H2 N N N 0 1.214 2.998 -0.005
8 BR04 BR BR2 N N N 0 0.035 -1.786 -0.001
9 BR06 BR BR3 N N N 0 -2.932 0.336 0.001
10 H1 H H1 N N N 0 -1.35 3.081 -0.002



MKV : Chemical Bonds

Total Number of Bonds: 10
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N08 C07 N C sing 1.37 N Y
2 N08 C02 N C sing 1.36 N Y
3 BR01 C02 BR C sing 1.89 N N
4 C07 C05 C C doub 1.35 N Y
5 C02 C03 C C doub 1.35 N Y
6 C05 C03 C C sing 1.41 N Y
7 C05 BR06 C BR sing 1.89 N N
8 C03 BR04 C BR sing 1.89 N N
9 C07 H1 C H sing 1.08 N N
10 N08 H2 N H sing 0.97 N N



MKV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
MKV 6ohj Open in New Window Bound ligand 1 1