Chemical Components in the PDB

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EQW : Summary

Code

EQW

One-letter code

X

Molecule name

5-chloranyl-~{N}-(oxan-4-yl)pyrimidin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-chloranyl-~{N}-(oxan-4-yl)pyrimidin-2-amine

Formula

C9 H12 Cl N3 O

Formal charge

0

Molecular weight

213.664 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1cnc(NC2CCOCC2)nc1
SMILES OpenEye OEToolkits 2.0.6 c1c(cnc(n1)NC2CCOCC2)Cl
Canonical SMILES CACTVS 3.385 Clc1cnc(NC2CCOCC2)nc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(cnc(n1)NC2CCOCC2)Cl

IUPAC InChI

InChI=1S/C9H12ClN3O/c10-7-5-11-9(12-6-7)13-8-1-3-14-4-2-8/h5-6,8H,1-4H2,(H,11,12,13)

IUPAC InChI key

GHFICXAPEMOYEA-UHFFFAOYSA-N
EQW

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-10

Last modified at

2018-05-25

Status

Released

Obsoleted

Not Assigned