Chemical Components in the PDB

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AW7 : Summary

Code

AW7

One-letter code

X

Molecule name

2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine

Formula

C13 H10 N4 O

Formal charge

0

Molecular weight

238.245 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [nH]1ccc(n1)c2ccc(Oc3ncccn3)cc2
SMILES OpenEye OEToolkits 2.0.6 c1cnc(nc1)Oc2ccc(cc2)c3cc[nH]n3
Canonical SMILES CACTVS 3.385 [nH]1ccc(n1)c2ccc(Oc3ncccn3)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cnc(nc1)Oc2ccc(cc2)c3cc[nH]n3

IUPAC InChI

InChI=1S/C13H10N4O/c1-7-14-13(15-8-1)18-11-4-2-10(3-5-11)12-6-9-16-17-12/h1-9H,(H,16,17)

IUPAC InChI key

DUEUESIXAVJTRZ-UHFFFAOYSA-N
AW7

wwPDB Information

Atom count

28 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-28

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned