Chemical Components in the PDB

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S9D : Summary

Code

S9D

One-letter code

X

Molecule name

2-[4-[(3~{S})-pyrazolidin-3-yl]phenoxy]pyrimidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[4-[(3~{S})-pyrazolidin-3-yl]phenoxy]pyrimidine

Formula

C13 H14 N4 O

Formal charge

0

Molecular weight

242.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C1C[CH](NN1)c2ccc(Oc3ncccn3)cc2
SMILES OpenEye OEToolkits 2.0.6 c1cnc(nc1)Oc2ccc(cc2)C3CCNN3
Canonical SMILES CACTVS 3.385 C1C[C@H](NN1)c2ccc(Oc3ncccn3)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cnc(nc1)Oc2ccc(cc2)[C@@H]3CCNN3

IUPAC InChI

InChI=1S/C13H14N4O/c1-7-14-13(15-8-1)18-11-4-2-10(3-5-11)12-6-9-16-17-12/h1-5,7-8,12,16-17H,6,9H2/t12-/m0/s1

IUPAC InChI key

IZVIOVJMKGPYAR-LBPRGKRZSA-N
S9D

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-06

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned