Chemical Components in the PDB

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NML : Summary

Code

NML

One-letter code

X

Molecule name

N-METHYLACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-methylacetamide
OpenEye OEToolkits 1.5.0 N-methylethanamide

Formula

C3 H7 N O

Formal charge

0

Molecular weight

73.094 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC)C
SMILES CACTVS 3.341 CNC(C)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC
Canonical SMILES CACTVS 3.341 CNC(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC

IUPAC InChI

InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)

IUPAC InChI key

OHLUUHNLEMFGTQ-UHFFFAOYSA-N
NML

wwPDB Information

Atom count

12 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-27

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned