Chemical Components in the PDB

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BM0 : Summary

Code

BM0

One-letter code

X

Molecule name

1-butyl-3-methyl-1H-imidazol-3-ium

Systematic names

ProgramVersionName
ACDLabs 12.01 1-butyl-3-methyl-1H-imidazol-3-ium
OpenEye OEToolkits 1.9.2 1-butyl-3-methyl-imidazol-3-ium

Formula

C8 H15 N2

Formal charge

1

Molecular weight

139.218 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C)CCn1cc[n+](c1)C
SMILES CACTVS 3.385 CCCCn1cc[n+](C)c1
SMILES OpenEye OEToolkits 1.9.2 CCCCn1cc[n+](c1)C
Canonical SMILES CACTVS 3.385 CCCCn1cc[n+](C)c1
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCn1cc[n+](c1)C

IUPAC InChI

InChI=1S/C8H15N2/c1-3-4-5-10-7-6-9(2)8-10/h6-8H,3-5H2,1-2H3/q+1

IUPAC InChI key

IQQRAVYLUAZUGX-UHFFFAOYSA-N
BM0

wwPDB Information

Atom count

25 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned