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