Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

TBB : Summary

Code

TBB

One-letter code

X

Molecule name

tert-butylcarbamic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butylcarbamic acid
OpenEye OEToolkits 1.7.6 tert-butylcarbamic acid

Formula

C5 H11 N O2

Formal charge

0

Molecular weight

117.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)NC(C)(C)C
SMILES CACTVS 3.370 CC(C)(C)NC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)NC(=O)O
Canonical SMILES CACTVS 3.370 CC(C)(C)NC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)NC(=O)O

IUPAC InChI

InChI=1S/C5H11NO2/c1-5(2,3)6-4(7)8/h6H,1-3H3,(H,7,8)

IUPAC InChI key

XBXCNNQPRYLIDE-UHFFFAOYSA-N

Is part of

U5G
TBB

wwPDB Information

Atom count

19 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-09

Last modified at

2014-03-21

Status

Released

Obsoleted

Not Assigned