Chemical Components in the PDB

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BAE : Summary

Code

BAE

One-letter code

X

Molecule name

N-methyltrimethylacetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,2,2-trimethylpropanamide
OpenEye OEToolkits 1.7.6 N,2,2-trimethylpropanamide

Formula

C6 H13 N O

Formal charge

0

Molecular weight

115.174 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H13NO/c1-6(2,3)5(8)7-4/h1-4H3,(H,7,8)

IUPAC InChI key

QMKKJBRRKIKWFK-UHFFFAOYSA-N
BAE

wwPDB Information

Atom count

21 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-10

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned