Chemical Components in the PDB

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UVN : Summary

Code

UVN

One-letter code

X

Molecule name

4-(3-oxidanylidenepiperazin-1-yl)sulfonylbenzaldehyde

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(3-oxidanylidenepiperazin-1-yl)sulfonylbenzaldehyde

Formula

C11 H12 N2 O4 S

Formal charge

0

Molecular weight

268.289 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=Cc1ccc(cc1)[S](=O)(=O)N2CCNC(=O)C2
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C=O)S(=O)(=O)N2CCNC(=O)C2
Canonical SMILES CACTVS 3.385 O=Cc1ccc(cc1)[S](=O)(=O)N2CCNC(=O)C2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C=O)S(=O)(=O)N2CCNC(=O)C2

IUPAC InChI

InChI=1S/C11H12N2O4S/c14-8-9-1-3-10(4-2-9)18(16,17)13-6-5-12-11(15)7-13/h1-4,8H,5-7H2,(H,12,15)

IUPAC InChI key

AGWGMFBDKFNHRP-UHFFFAOYSA-N
UVN

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-23

Last modified at

2021-06-04

Status

Released

Obsoleted

Not Assigned