Chemical Components in the PDB

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572 : Summary

Code

572

One-letter code

X

Molecule name

4-[2-(HYDROXYMETHYL)PYRIMIDIN-4-YL]-N,N-DIMETHYLPIPERAZINE-1-SULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide
OpenEye OEToolkits 1.5.0 4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethyl-piperazine-1-sulfonamide

Formula

C11 H19 N5 O3 S

Formal charge

0

Molecular weight

301.365 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N2CCN(c1nc(ncc1)CO)CC2)N(C)C
SMILES CACTVS 3.341 CN(C)[S](=O)(=O)N1CCN(CC1)c2ccnc(CO)n2
SMILES OpenEye OEToolkits 1.5.0 CN(C)S(=O)(=O)N1CCN(CC1)c2ccnc(n2)CO
Canonical SMILES CACTVS 3.341 CN(C)[S](=O)(=O)N1CCN(CC1)c2ccnc(CO)n2
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)S(=O)(=O)N1CCN(CC1)c2ccnc(n2)CO

IUPAC InChI

InChI=1S/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3

IUPAC InChI key

XDTHNROWHAAVPJ-UHFFFAOYSA-N
572

wwPDB Information

Atom count

39 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-09-15

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned