Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

XKD : Summary

Code

XKD

One-letter code

X

Molecule name

N-methyl-D-alaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyl-D-alaninamide
OpenEye OEToolkits 2.0.7 (2~{R})-2-azanyl-~{N}-methyl-propanamide

Formula

C4 H10 N2 O

Formal charge

0

Molecular weight

102.135 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CNC(=O)C(C)N
SMILES CACTVS 3.385 CNC(=O)[CH](C)N
SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)NC)N
Canonical SMILES CACTVS 3.385 CNC(=O)[C@@H](C)N
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](C(=O)NC)N

IUPAC InChI

InChI=1S/C4H10N2O/c1-3(5)4(7)6-2/h3H,5H2,1-2H3,(H,6,7)/t3-/m1/s1

IUPAC InChI key

CKQYFZPCICOPMQ-GSVOUGTGSA-N
XKD

wwPDB Information

Atom count

17 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-17

Last modified at

2021-06-18

Status

Released

Obsoleted

Not Assigned