Chemical Components in the PDB

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LQO : Summary

Code

LQO

One-letter code

X

Molecule name

lacosamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-acetyl-N-benzyl-O-methyl-D-serinamide
OpenEye OEToolkits 2.0.7 (2~{R})-2-acetamido-3-methoxy-~{N}-(phenylmethyl)propanamide

Formula

C13 H18 N2 O3

Formal charge

0

Molecular weight

250.294 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(=O)NC(COC)C(=O)NCc1ccccc1
SMILES CACTVS 3.385 COC[CH](NC(C)=O)C(=O)NCc1ccccc1
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC(COC)C(=O)NCc1ccccc1
Canonical SMILES CACTVS 3.385 COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N[C@H](COC)C(=O)NCc1ccccc1

IUPAC InChI

InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1

IUPAC InChI key

VPPJLAIAVCUEMN-GFCCVEGCSA-N
LQO

wwPDB Information

Atom count

36 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-12

Last modified at

2023-08-25

Status

Released

Obsoleted

Not Assigned