Chemical Components in the PDB

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TB0 : Summary

Code

TB0

One-letter code

X

Molecule name

tert-butyl isocyanide

Systematic names

ProgramVersionName
ACDLabs 10.04 tert-butyl isocyanide
OpenEye OEToolkits 1.5.0 2-isocyano-2-methyl-propane

Formula

C5 H9 N

Formal charge

0

Molecular weight

83.132 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 2-isocyano-2-methylpropane
SMILES CACTVS 3.341 CC(C)(C)[N+]#[C-]
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)[N+]#[C-]
Canonical SMILES CACTVS 3.341 CC(C)(C)[N+]#[C-]
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)[N+]#[C-]

IUPAC InChI

InChI=1S/C5H9N/c1-5(2,3)6-4/h1-3H3

IUPAC InChI key

FAGLEPBREOXSAC-UHFFFAOYSA-N
TB0

wwPDB Information

Atom count

15 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned