Chemical Components in the PDB

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J9Q : Summary

Code

J9Q

One-letter code

X

Molecule name

2-(1,3-oxazol-5-yl)aniline

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(1,3-oxazol-5-yl)aniline

Formula

C9 H8 N2 O

Formal charge

0

Molecular weight

160.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ccccc1c2ocnc2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)c2cnco2)N
Canonical SMILES CACTVS 3.385 Nc1ccccc1c2ocnc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)c2cnco2)N

IUPAC InChI

InChI=1S/C9H8N2O/c10-8-4-2-1-3-7(8)9-5-11-6-12-9/h1-6H,10H2

IUPAC InChI key

UZPQWOKKMYUKNI-UHFFFAOYSA-N
J9Q

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-12

Last modified at

2020-02-28

Status

Released

Obsoleted

Not Assigned