Chemical Components in the PDB

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ZQD : Summary

Code

ZQD

One-letter code

X

Molecule name

3-[(2S)-1-(methanesulfonyl)pyrrolidin-2-yl]-5-methyl-1,2-oxazole

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(2S)-1-(methanesulfonyl)pyrrolidin-2-yl]-5-methyl-1,2-oxazole
OpenEye OEToolkits 2.0.7 5-methyl-3-[(2~{S})-1-methylsulfonylpyrrolidin-2-yl]-1,2-oxazole

Formula

C9 H14 N2 O3 S

Formal charge

0

Molecular weight

230.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CS(=O)(=O)N1CCCC1c1cc(C)on1
SMILES CACTVS 3.385 Cc1onc(c1)[CH]2CCCN2[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(no1)C2CCCN2S(=O)(=O)C
Canonical SMILES CACTVS 3.385 Cc1onc(c1)[C@@H]2CCCN2[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(no1)[C@@H]2CCCN2S(=O)(=O)C

IUPAC InChI

InChI=1S/C9H14N2O3S/c1-7-6-8(10-14-7)9-4-3-5-11(9)15(2,12)13/h6,9H,3-5H2,1-2H3/t9-/m0/s1

IUPAC InChI key

IUKADXXFBFQTOO-VIFPVBQESA-N
ZQD

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-19

Last modified at

2021-06-04

Status

Released

Obsoleted

Not Assigned