Chemical Components in the PDB

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Q4U : Summary

Code

Q4U

One-letter code

X

Molecule name

N,N-diethyl-3-methyl-1,2-oxazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N-diethyl-3-methyl-1,2-oxazole-5-carboxamide
OpenEye OEToolkits 2.0.7 ~{N},~{N}-diethyl-3-methyl-1,2-oxazole-5-carboxamide

Formula

C9 H14 N2 O2

Formal charge

0

Molecular weight

182.22 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N(CC)CC)c1cc(C)no1
SMILES CACTVS 3.385 CCN(CC)C(=O)c1onc(C)c1
SMILES OpenEye OEToolkits 2.0.7 CCN(CC)C(=O)c1cc(no1)C
Canonical SMILES CACTVS 3.385 CCN(CC)C(=O)c1onc(C)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCN(CC)C(=O)c1cc(no1)C

IUPAC InChI

InChI=1S/C9H14N2O2/c1-4-11(5-2)9(12)8-6-7(3)10-13-8/h6H,4-5H2,1-3H3

IUPAC InChI key

VJHBSTACGXETFD-UHFFFAOYSA-N
Q4U

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-01

Last modified at

2023-12-15

Status

Released

Obsoleted

Not Assigned